Oxatomide
기본 정보
- CAS
60607-34-3- 표준 SMILES
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1- InChIKey
BAINIUMDFURPJM-UHFFFAOYSA-N- 분자식
- C27H30N4O
- 평균 분자량
- 426.6 g/mol
- 단동위원소 질량
- 426.24196158
개요
Oxatomide is a member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one substituted by a 3-[4-(diphenylmethyl)piperazin-1-yl]propyl group at position 1. It is an anti-allergic drug. It has a role as a geroprotector, a H1-receptor antagonist, a serotonergic antagonist, an anti-allergic agent and an anti-inflammatory agent. It is a member of benzimidazoles, a N-alkylpiperazine and a diarylmethane.
이름 및 식별자
- 우선 이름
- Oxatomide
- IUPAC
- 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-one
- 영어명
- Oxatomide
- 분자식
- C27H30N4O
- 분자량
- 426.55
이름 및 동의어
oxatomide60607-34-3TinsetCeltectOxatimideOxatomidaOxatomidumKW-4354CobionaDastenR-35443DTXSID4045181
이름 더 보기
TinseTruxar35443CenacertFensedyl
1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-oneR 35,443J31IL9Z2EENSC-309710CHEBI:319431-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-2H-benzimidazol-2-one1-(3-(4-(Diphenylmethyl)-1-piperazinyl)propyl)-2-benzimidazolinone2H-Benzimidazol-2-one, 1-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-1,3-dihydro-
데이터베이스 식별자
- CAS
60607-34-3- PubChem CID
- 4615
- DTXSID
DTXSID4045181- ChEMBL
CHEMBL13828- ChEBI
CHEBI:31943- UNII
- J31IL9Z2EE
- EC Number
- 262-320-9
- Nikkaji
- J18.379B
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 38.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 574
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
LogP2.73
물리화학적 성질
- 녹는점
- 153.6 C · 153.60C
- 끓는 점
- 541.98 °C · 541.98°C (rough estimate)
- 밀도
- 1.1239 · 1.1239 (rough estimate)
- 굴절률
- 1.6 · 1.6000 (estimate)
- 저장 조건
- Refrigerator
- 용해도
- DMSO: 용해될 수 있다
- 물리적 상태
- 백색 고체.
- 산도 계수 (pKa)
- 12.2 · 12.20±0.30(Predicted)
- 색상
- 하얀색
- InChI
- 1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
- InChIKey
- BAINIUMDFURPJM-UHFFFAOYSA-N
- SMILES
- O=C1Nc2ccccc2N1CCCN3CCN(CC3)C(c4ccccc4)c5ccccc5
화학적 성질
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Other Safety InformationIMAP assessments - 2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-: Environment tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
독성 정보
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Oxatomide
DILI Positive
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- wgk
- 3
- rtecs
- DE2276000
- 독성
- LD50 in guinea pigs, mice, rats (mg/kg): 320, >2560, >2560 orally; 23, 27, 30 i.v. (Richards)
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 26-36
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.
Agents that are used to treat allergic reactions. Most of these drugs act by preventing the release of inflammatory mediators or inhibiting the actions of released mediators on their target cells. (From AMA Drug Evaluations Annual, 1994, p475)
Drugs that are used to treat asthma.
Metabolite PathwaysOxatomide H1-Antihistamine Action
상·하류 제품 정보
상류 원료
관련 반응
22건
화합물 노트
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