Neca

HCID 448222CAS 35920-39-9

기본 정보

표준 SMILES
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey
JADDQZYHOWSFJD-FLNNQWSLSA-N
분자식
C12H16N6O4
평균 분자량
308.29 g/mol
단동위원소 질량
308.12330299

개요

N-ethyl-5'-carboxamidoadenosine is a derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group. It has a role as an antineoplastic agent, a vasodilator agent, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine A1 receptor agonist and an adenosine A2A receptor agonist. It is a member of adenosines and a monocarboxylic acid amide. It is functionally related to an adenosine.

이름 및 식별자

우선 이름
Neca
IUPAC
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
영어명
NECA
분자식
C12H16N6O4
분자량
308.29

이름 및 동의어

NECAN-ethyl-5'-carboxamidoadenosine(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide3WC8SJ5ZLJCHEBI:73284RefChem:109229935920-39-95'-N-Ethylcarboxamidoadenosine5'-Ethylcarboxamido AdenosineAdenosine-5'-(N-ethylcarboxamide)N-Ethylcarboxamidoadenosine[3H]NECA
이름 더 보기
D-NECA744-96765-21B-744-96NECA USP/EP/BPNECA, adenosine agonist5'-ETHYLCARBOXAMIDOADENOSINE5’-EthylcarboxamidoAdenosineAdenosine-5'-ethylcarboxamide
MFCD000691951-(6-Amino-9H-purin-9-yl)-1-deoxy-N-ethyl-beta-D-ribofuranuronamide(2S,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamideMLS000069759CHEMBL464859Adenosine-5-(N-ethylcarboxamide)AC-27392C12H16N6O4

데이터베이스 식별자

CAS
35920-39-9、78647-50-4
PubChem CID
448222
DTXSID
DTXSID801017234
ChEMBL
CHEMBL464859
ChEBI
CHEBI:73284
UNII
3WC8SJ5ZLJ
EC Number
636-060-5、636-863-0
Nikkaji
J260.378K

물성

구조 계산 물성

XLogP
-0.7
극성 표면적
148 Ų
수소 결합 공여자 수
4
수소 결합 수용자 수
8
회전 가능 결합 수
3
무거운 원자 수
22

실험 및 물리화학적 성질

Solubility>46.2 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점
229 · 229-231°C
밀도
1.87 · 1.87±0.1 g/cm3(Predicted)
저장 조건
2 · 2-8°C
용해도
45 % · 45%(w/v) aq 2-하이드록시프로필-β-사이클로덱스트린: 0.2mg/mL 용액은 4℃에서 며칠 동안 보관할 수 있습니다.
산도 계수 (pKa)
12.93 · 12.93±0.70(Predicted)
물리적 상태
가루

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 6건

Danger

H300 (100%): Fatal 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Danger

H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]

유해성 정보

Hazard Classes and Categories · 2건

Acute Tox. 2 (100%)

Acute Tox. 2 (100%)

안전 데이터

wgk
3
rtecs
VJ2232000
ridadr
UN 2811 6.1/PG 2
HS 번호
29349990
risk_code
28
hazard_code
T+

화학 및 산업

응용 분야 · 2건

용도A potent adenosine receptor agonist. Inhibits platelet aggregation and is centrally active in vivo

일반 설명A cell-permeable adenosine analog that acts a potent non-selective agonist of adenosine receptors (Ki = 14 nM, 20 nM, 2.4 μM and 6.2 nM for A1, A2A, A2B, A3, respectively). Increases intracellular cAMP production (EC50 = 3.1 μM in A2B expressing CHO cells). Shown to increase glucagon release in a dose-dependent manner and inhibit insulin release at low concentrations. Although at higher concentration some insulin release is observed. Also, displays a wide range adenosine-dependent effects, such as blocking platelet aggregation and inhibiting DNA synthesis. When administered at reperfusion, it is shown reduce infarction and block the formation of the mitochondrial permeability transition pore by activating p70S6 kinase.

공급사50 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [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]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

추가 설명

정의ChEBI: A derivative of adenosine in which the 5'-hydroxymethyl group is replaced by an N-ethylcarboxamido group.

관련 반응

5건

연결된 노트

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