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JTE-607 free base

HCID 9938545
노트반응
기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
188791-71-1
표준 SMILES
CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)c(OCCN2CCN(C)CC2)c(Cl)c1O
InChIKey
IPSSXIMJJXSJQB-FQEVSTJZSA-N
분자식
C25H31Cl2N3O5
평균 분자량
524.4 g/mol
단동위원소 질량
523.1640765

개요

JTE-607 free base is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid with the amino group of ethyl L-phenylalaninate. It inhibits cytokine production in human peripheral blood mononuclear cells (PBMC's) without causing immunosuppression. It has a role as a CPSF3 inhibitor, an antineoplastic agent, a prodrug, an anti-inflammatory agent and an apoptosis inducer. It is a secondary carboxamide, a member of benzamides, a dichlorobenzene, an ethyl ester, a member of phenols, an aromatic ether, a N-methylpiperazine and a L-phenylalanine derivative. It is a conjugate base of a JTE-607(2+). It is a tautomer of a JTE-607 zwitterion.

이름 및 식별자

우선 이름
JTE-607 free base
IUPAC
ethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoate
영어명
L-Phenylalanine, N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-, ethyl ester
분자식
C25H31Cl2N3O5
분자량
524.44

이름 및 동의어

JTE-607 free base188791-71-1UBL69S77S3ethyl (3,5-dichloro-2-hydroxy-4-(2-(4-methylpiperazin-1-yl)ethoxy)benzoyl)-L-phenylalaninateethyl (2S)-2-[[3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]-3-phenylpropanoateL-Phenylalanine, N-(3,5-dichloro-2-hydroxy-4-(2-(4-methyl-1-piperazinyl)ethoxy)benzoyl)-, ethyl ester(S)-Ethyl 2-(3,5-diChloro-2-hydroxy-4-(2-(4-methylpiperazin-1-yl)ethoxy)benzamido)-3-phenylpropanoateUNII-UBL69S77S3JTE-607 (free base)orb1703316SCHEMBL5961034CHEMBL4303719
이름 더 보기
JTE607 free base,JTE 607 free baseL-Phenylalanine, N-[3,5-dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-, ethyl ester
CHEBI:167630AKOS040745909N-[3,5-Dichloro-2-hydroxy-4-[2-(4-methyl-1-piperazinyl)ethoxy]benzoyl]-L-phenylalanine ethyl esterT24219BRD-K81405859-300-01-4BRD-K81405859-300-02-2Q27291003ethyl (2S)-2-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzamido}-3-phenylpropanoate

물성

구조 계산 물성

XLogP
4.7
극성 표면적
91.3 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
7
회전 가능 결합 수
11
무거운 원자 수
35
형식 전하
0
복잡도
673

물리화학적 성질

끓는 점
631.2 · 631.2±55.0 °C(Predicted)
밀도
1.286 · 1.286±0.06 g/cm3(Predicted)
산도 계수 (pKa)
5.86 · 5.86±0.50(Predicted)

화학 및 산업

공급사3 곳

上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国(陶术生物)15002134094 · [email protected]

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데이터베이스 식별자

CAS
188791-71-1
PubChem CID
9938545
ChEMBL
CHEMBL4303719
ChEBI
CHEBI:167630
UNII
UBL69S77S3
Nikkaji
J1.191.178A