HC-030031

HCID 1150897

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기본 정보

CAS: 349085-38-7
표준 SMILES: CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
분자식: C18H21N5O3
평균 분자량: 355.4 g/mol
단동위원소 질량: 355.16443955

이름 및 식별자

우선 이름: HC-030031
IUPAC: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
영어명: 2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide
분자식: C18H21N5O3
분자량: 355.39

이름 및 동의어

349085-38-7HC-030031HC 030031MU78VFH9C7HC0300312-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-[4-(propan-2-yl)phenyl]acetamide2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)-N-(4-(propan-2-yl)phenyl)acetamideRefChem:145384631-548-42-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)-N-(4-isopropylphenyl)acetamide2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide1,2,3,6-Tetrahydro-1,3-dimethyl-N-[4-(1-methylethyl)phenyl]-2,6-dioxo-7H-purine-7-acetamide

이름 더 보기

CS-828HC 030031 1GTOSLAB 829227HC-030031, TRPA1 blockerHC-030031, 10 mM in DMSOHC-030031 (TOSLAB-829227)TrpA1 Antagonist, HC-030031

C18H21N5O3MFCD02007349UNII-MU78VFH9C7CHEMBL10863102-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6H)-yl)-N-(4-isopropylphenyl)acetamide1,2,3,6-Tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-7H-purine-7-acetamide2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropurin-7-yl)-N-(4-isopropylphenyl)acetamide7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-1,3-dimethyl-N-(4-(1-methylethyl)phenyl)-2,6-dioxo-

데이터베이스 식별자

CAS: 349085-38-7
PubChem CID: 1150897
DTXSID: DTXSID10360763
ChEMBL: CHEMBL1086310
ChEBI: CHEBI:232895
UNII: MU78VFH9C7
EC Number: 631-548-4
Nikkaji: J2.751.526F

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 87.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 26
형식 전하: 0
복잡도: 573

물리화학적 성질

녹는점: 221 · 221-223°C
밀도: 1.33 · 1.33±0.1 g/cm3(Predicted)
저장 조건: room temp
용해도: 10 mg/mL, · DMSO: 용해성10mg/mL, 투명
물리적 상태: 흰색 고체
산도 계수 (pKa): 13.71 · 13.71±0.70(Predicted)
색상: 흰색에서 베이지색
안정성: 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
InChI: InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
SMILES: N1(CC(NC2=CC=C(C(C)C)C=C2)=O)C2=C(N(C)C(=O)N(C)C2=O)N=C1

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요Transient receptor potential cation channel A1 (TRPA1) is an ankyrin-like ion channel which acts as a sensor for chemical irritants, pain, and cold. It is activated by allyl isothiocyanate (AITC), formalin, hydrogen peroxide, tear gas, and other compounds. HC-030031 is a selective TRPA1 blocker, antagonizing TRPA1-mediated calcium influx induced by AITC and formalin (IC50s = 6.2 and 5.3 μM, respectively). It does not block currents mediated by TRPV1, TRPV3, TRPV4 hERG, or NaV1.2 channels. HC-030031 can be used in cells or delivered to animals orally, by inhalation, or by injection. Oral administration (100 mg/kg) of HC-030031 significantly reversed mechanical hypersensitivity in rat models of chronic inflammatory or neuropathic pain, while local injection (100 μg) into inflamed mouse hind paws attenuated mechanical, but not heat, hypersensitivity.

용도A TRPA1 (transient receptor potential) selective antagonist, attenuates inflammatory- and neuropathy-induced mechanical hypersensitivity.

공급사99 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

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