시벤티켐CV-4057

Laquinimod

HCID 54677946

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 248281-84-7
표준 SMILES: CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
분자식: C19H17ClN2O3
평균 분자량: 356.8 g/mol
단동위원소 질량: 356.0927701

개요

Laquinimod is an aromatic amide.

이름 및 식별자

우선 이름: Laquinimod
IUPAC: 5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
현지명: 시벤티켐CV-4057
영어명: CIVENTICHEM CV-4057
분자식: C19H17ClN2O3
분자량: 356.8

이름 및 동의어

Laquinimod248281-84-75-CHLORO-N-ETHYL-4-HYDROXY-1-METHYL-2-OXO-N-PHENYL-1,2-DIHYDROQUINOLINE-3-CARBOXAMIDEABR-215062908SY76S4GABR215062TV-5600 FREE ACIDABR-215062 FREE ACIDDTXSID30179536laquinimodumRefChem:152363DTXCID90102027

이름 더 보기

시벤티켐CV-4057LAQCS-82CIVENTICHEMoro-N-ethyL-2-oxo-N-phenyLLaquinimod, >=98%ine-3-carboxamide

N07XX10ABR 215062Laquinimod [INN]5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamideMFCD086898593-Quinolinecarboxamide, 5-chloro-N-ethyl-1,2-dihydro-4-hydroxy-1-methyl-2-oxo-N-phenyl-s2787Lanquinimod

데이터베이스 식별자

CAS: 248281-84-7
PubChem CID: 54677946
DTXSID: DTXSID30179536
ChEMBL: CHEMBL66092
ChEBI: CHEBI:134738
UNII: 908SY76S4G
EC Number: 692-155-1
Nikkaji: J1.865.733C

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 60.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 25
형식 전하: 0
복잡도: 571

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 201 °C · 201 °C (decomp)
끓는 점: 484.8 · 484.8±45.0 °C(Predicted)
밀도: 1.395 · 1.395±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO에 용해됨(>25mg/ml)
물리적 상태: 고체
산도 계수 (pKa): 4.5 · 4.50±1.00(Predicted)
색상: 회백색
안정성: 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 용액은 -20°C에서 최대 3개월 동안 보관할 수 있습니다.
InChI: 1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
SMILES: OC(C1=C(C=CC=C1N(C2=O)C)Cl)=C2C(N(C3=CC=CC=C3)CC)=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P203, P260, P261, P263, P264, P270, P271, P280, P301+P316, P301+P317, P304+P340, P317, P318, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (50%)

안전 데이터

wgk: WGK 1
ridadr: UN 2811 6.1 / PGIII
risk_code: 25
hazard_code: T
safety_code: 45
Hazard Classifications: Carc. 2Repr. 2STOT RE 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

ATC Code · 2건

N - Nervous system

QN - Nervous system

Metabolism/Metabolites · 2건

Hepatic. Cytochrome P450 3A4 is the major enzyme responsible for the metabolism of laquinimod.

Laquinimod has known human metabolites that include 5-chloro-N-ethyl-4,6-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, 5-chloro-4-hydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, 5-chloro-N-ethyl-4-hydroxy-N-(4-hydroxyphenyl)-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide, 5-chloro-N-ethyl-4,7-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, 5-chloro-N-ethyl-4,8-dihydroxy-1-methyl-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide, and 5-chloro-N-ethyl-4-hydroxy-2-oxo-N-phenyl-1,2-dihydroquinoline-3-carboxamide.