Talnetant

HCID 5311424

기본 정보

CAS: 174636-32-9
표준 SMILES: CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
분자식: C25H22N2O2
평균 분자량: 382.5 g/mol
단동위원소 질량: 382.16812794

개요

Talnetant (SB-223,412) is a neurokinin 3 receptor antagonist developed by GlaxoSmithKline, which is being researched for several different functions, primarily for irritable bowel syndrome and as a potential antipsychotic drug for the treatment of schizophrenia.

이름 및 식별자

우선 이름: Talnetant
IUPAC: 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
영어명: SB 223412
분자식: C25H22N2O2
분자량: 382.45

이름 및 동의어

Talnetant174636-32-9SB 223412SB-2234123-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamideCZ3T9T146KDTXSID00870124talnetantum3-hydroxy-2-phenyl-N-((1S)-1-phenylpropyl)quinoline-4-carboxamideRefChem:187318DTXCID701509648Talnetant [INN]

이름 더 보기

CS-1123Talnetant (SB 223412)Talnetant, 10 mM in DMSO3-hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide(S)-N-(1-Phenylpropyl)-3-hydroxy-2-phenylquinoline-4-carboxamide(S)-3-Hydroxy-2-phenyl-N-(1-phenylpropyl)quinoline-4-carboxamide

4-Quinolinecarboxamide, 3-hydroxy-2-phenyl-N-[(1S)-1-phenylpropyl]-3-hydroxy-2-phenyl-n-[(1S)-1-phenylpropyl]-4-quinolinecarboxamideUNII-CZ3T9T146KMFCD00944075CHEMBL10188GTPL2132CS-1638SB223412

데이터베이스 식별자

CAS: 174636-32-9
PubChem CID: 5311424
DTXSID: DTXSID00870124
ChEMBL: CHEMBL10188
UNII: CZ3T9T146K
EC Number: 808-582-5
Nikkaji: J750.057B

물성

구조 계산 물성

XLogP: 5.7
극성 표면적: 62.2 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 29
형식 전하: 0
복잡도: 527

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LogP3.91

물리화학적 성질

녹는점: 125.1 · 125.1-126.2℃
끓는 점: 580.4 · 580.4±50.0 °C(Predicted)
밀도: 1.212 · 1.212±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 25 mg/mL, · DMSO: 용해성25mg/mL, 투명
산도 계수 (pKa): 6.7 · 6.70±0.50(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChI: 1S/C25H22N2O2/c1-2-20(17-11-5-3-6-12-17)27-25(29)22-19-15-9-10-16-21(19)26-23(24(22)28)18-13-7-4-8-14-18/h3-16,20,28H,2H2,1H3,(H,27,29)/t20-/m0/s1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
SMILES: OC(C(C(N[C@H](C1=CC=CC=C1)CC)=O)=C(C=CC=C2)C2=N3)=C3C4=CC=CC=C4

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: WGK 3
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

개요Talnetant is an antagonist of the neurokinin-3 (NK3) receptor (Ki = 1 nM). It is selective for NK3 over NK1 and NK2 receptors (Kis = 144 and >100,000 nM, respectively, in CHO cells expressing recombinant human receptors). Talnetant inhibits calcium mobilization induced by neurokinin B in HEK293 cells expressing human NK3 receptors (IC50 = 16.6 nM). It inhibits contractions induced by the NK3 receptor agonist senktide in isolated rabbit iris sphincter muscle (pD2 = 9.1). Talnetant (5-20 mg/kg) reduces senktide-induced head shakes and tail whips in mice. It also inhibits senktide-induced wet-dog shakes, increases extracellular dopamine and norepinephrine in the medial prefrontal cortex, and attenuates haloperidol-induced increases in nucleus accumbens dopamine levels in guinea pigs.