Gsk-1004723
기본 정보
- CAS
955359-72-5- 표준 SMILES
O=c1c2ccccc2c(Cc2ccc(Cl)cc2)nn1C[C@H]1CCCN1CCCCc1ccc(OCCCN2CCCCCC2)cc1- InChIKey
YANGEESWIGIKOP-UUWRZZSWSA-N- 분자식
- C39H49ClN4O2
- 평균 분자량
- 641.3 g/mol
- 단동위원소 질량
- 640.3544045
개요
Gsk1004723 has been investigated for the treatment of Allergic Rhinitis and Rhinitis, Allergic, Seasonal.
이름 및 식별자
- 우선 이름
- Gsk-1004723
- IUPAC
- 2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
- 영어명
- 1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-(hexahydro-1H-azepin-1-yl)propoxy]phenyl]butyl]-2-pyrrolidinyl]methyl]-
- 분자식
- C39H49ClN4O2
- 분자량
- 641.28
이름 및 동의어
GSK-1004723955359-72-5GSK1004723GSK 1004723S08212J4ZR1(2H)-Phthalazinone, 4-((4-chlorophenyl)methyl)-2-(((2R)-1-(4-(4-(3-(hexahydro-1H-azepin-1-yl)propoxy)phenyl)butyl)-2-pyrrolidinyl)methyl)-RefChem:1445002-(((2R)-1-(4-(4-(3-(azepan-1-yl)propoxy)phenyl)butyl)pyrrolidin-2-yl)methyl)-4-((4-chlorophenyl)methyl)-1,2-dihydrophthalazin-1-oneUNII-S08212J4ZRCHEMBL1767164(R)-2-((1-(4-(4-(3-(azepan-1-yl)propoxy)phenyl)butyl)pyrrolidin-2-yl)methyl)-4-(4-chlorobenzyl)phthalazin-1(2H)-one2-[[(2R)-1-[4-[4-[3-(azepan-1-yl)propoxy]phenyl]butyl]pyrrolidin-2-yl]methyl]-4-[(4-chlorophenyl)methyl]phthalazin-1-one
이름 더 보기
1(2H)-Phthalazinone, 4-[(4-chlorophenyl)methyl]-2-[[(2R)-1-[4-[4-[3-(hexahydro-1H-azepin-1-yl)propoxy]phenyl]butyl]-2-pyrrolidinyl]methyl]-
4-[(4-chlorophenyl)methyl]-2-({(2r)-1-[4-(4-{[3-(hexahydro-1h-azepin-1-yl)propyl]oxy}phenyl)butyl]-2-pyrrolidinyl}methyl)-1(2h)-phthalazinoneYANGEESWIGIKOP-UUWRZZSWSA-NSCHEMBL986140orb1700488GLXC-07559BDBM50341447AKOS040748453DB12806
데이터베이스 식별자
- CAS
955359-72-5- PubChem CID
- 17747460
- ChEMBL
CHEMBL1767164- UNII
- S08212J4ZR
물성
구조 계산 물성
- XLogP
- 8.3
- 극성 표면적
- 48.4 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 14
- 무거운 원자 수
- 46
- 형식 전하
- 0
- 복잡도
- 938
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 끓는 점
- 763.1 · 763.1±70.0 °C(Predicted)
- 밀도
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.8 · 9.80±0.40(Predicted)
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…