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Lunacalcipol

HCID 10672195
노트반응
기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트
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기본 정보

CAS
250384-82-8
표준 SMILES
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)C/C=C/S(=O)(=O)C(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey
RFQHCLMGLJGZNV-UXXOMSPDSA-N
분자식
C28H42O4S
평균 분자량
474.7 g/mol
단동위원소 질량
474.28038099

개요

Lunacalcipol is a vitamin D.

이름 및 식별자

우선 이름
Lunacalcipol
IUPAC
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
영어명
CTA 018
분자식
C28H42O4S
분자량
474.7

이름 및 동의어

Lunacalcipol250384-82-8CTA018CTA-018Lunacalcipol [USAN]Lunacalcipol [USAN:INN]XN4TL6M50Z(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diolLUNACALCIPOL [INN]LUNACALCIPOL [WHO-DD]CTA 018CTA018/MT2832
이름 더 보기
MT 28321,3-Cyclohexanediol, 5-[(2E)-2-[(3aS,7aS)-1-[(1R,3E)-4-[(1,1-dimethylethyl)sulfonyl]-1-methyl-3-buten-1-yl]-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)-
lunacalcipolum(1R,3S,5Z)-5-((2E)-2-((3aS,7aS)-1-((E,2R)-5-tert-butylsulfonylpent-4-en-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene)ethylidene)-4-methylidenecyclohexane-1,3-diolRefChem:800130(5Z,7E,16Z,23E)-(1S,3R)-25-NOR-25-T-BUTYLSULFONYL-9,10-SECO-5,7,10(19),16,23-CHOLESTAPENTAENE-1,3-DIOL1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((3AS,7AS)-1-((1R,3E)-4-((1,1-DIMETHYLETHYL)SULFONYL)-1-METHYL-3-BUTEN-1-YL)-3,3A,5,6,7,7A-HEXAHYDRO-7A-METHYL-4H-INDEN-4-YLIDENE)ETHYLIDENE)-4-METHYLENE-, (1R,3S,5Z)-UNII-XN4TL6M50Z(5Z,7E,16Z,23E)-(1S,3R)-25-nor-25-t-Butylsulfonyl-9,10-seco-5,7,10(19),16,23- cholestapentaene-1,3-diol1,3-Cyclohexanediol, 5-((2E)-2-((3aS,7aS)-1-((1R,3E)-4-((1,1-dimethylethyl)sulfonyl)-1- methyl-3-buten-1-yl)-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4- ylidene)ethylidene)-4-methylene-, (1R,3S,5Z)-

물성

구조 계산 물성

XLogP
3.9
극성 표면적
83 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
4
회전 가능 결합 수
6
무거운 원자 수
33
형식 전하
0
복잡도
984

물리화학적 성질

끓는 점
660.9 · 660.9±55.0 °C(Predicted)
밀도
1.14 · 1.14±0.1 g/cm3(Predicted)
산도 계수 (pKa)
14.43 · 14.43±0.40(Predicted)

화학 및 산업

약리 정보

Mechanism of Action · 1건

CTA018 is a rationally designed Vitamin D hormone analog that acts as both a potent VDR agonist and CYP24 inhibitor. The Company believes this dual mechanism of action will provide efficacy and safety advantages over existing Vitamin D hormone replacement therapies for SHPT. CTA018 binds to the VDR located in parathyroid cells and triggers a genomic cascade of events resulting in suppression of PTH secretion. It also binds to the substrate binding pocket of CYP24, a cytochrome P450 enzyme that specifically and efficiently catabolizes Vitamin D hormones. By binding to CYP24 and blocking its activity, CTA018 levels in cells are more readily raised to therapeutic levels. Unlike common cytochrome P450 inhibitors (such as ketoconazole) which act non-specifically on all cytochromes, CTA018 specifically targets CYP24, making drug-drug interactions far less likely. The Company believes the novel dual activity of CTA018 will reduce the incidence of clinically-acquired resistance to Vitamin D hormone replacement therapy, allowing greatly improved efficacy at well tolerated dosages.

공급사2 곳

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

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이 페이지에서기본 정보개요이름 및 식별자물성화학 및 산업관련 반응화합물 노트

데이터베이스 식별자

CAS
250384-82-8
PubChem CID
10672195
ChEMBL
CHEMBL2105705
ChEBI
CHEBI:177662
UNII
XN4TL6M50Z
Nikkaji
J1.180.657K