기본 정보
- CAS
1154028-82-6- 표준 SMILES
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1- InChIKey
IJMBOKOTALXLKS-UHFFFAOYSA-N- 분자식
- C13H14N8O2
- 평균 분자량
- 314.3 g/mol
- 단동위원소 질량
- 314.12397172
개요
Molidustat is under investigation in clinical trial NCT03350321 (A Study of Molidustat for Correction of Renal Anemia in Non-dialysis Subjects).
이름 및 식별자
- 우선 이름
- Molidustat
- IUPAC
- 2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
- 현지명
- 몰리두스타트(BAY85-3934)
- 영어명
- Molidustat(BAY 85-3934)
- 분자식
- C13H14N8O2
- 분자량
- 314.3
이름 및 동의어
Molidustat1154028-82-6BAY 85-39342-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one9JH486CZ13DTXSID801510892-(6-(Morpholin-4-yl)pyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one2-[6-(morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-onemolidustatumVarenzin-CA12-(6-(morpholin-4-yl)pyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-2,3-dihydro-1H-pyrazol-3-one2-[6-(Morpholin-4-yl)pyrimidin-4-yl]-4-(1H-1,2,3-triazol-1-yl)-1,2-dihydro-3H-pyrazol-3-one
이름 더 보기
몰리두스타트(BAY85-3934)CS-1728Somatoprim2-(6-morpholinopyrimidin-4-yl)-4-(1H-1,2,3-triazol-1-yl)-1H-pyrazol-3(2H)-one2-(6-morpholinopyrimidin-4-yl)-4-(1h-1,2,3-triazol-1-yl)-1,2-dihydro-3h-pyrazol-3-one1,2-dihydro-2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)-3H-pyrazol-3-one
RefChem:57794DTXCID0073580Molidustat [INN]Molidustat [USAN]BAY-85-3934Molidustat (BAY 85-3934)3H-Pyrazol-3-one, 1,2-dihydro-2-[6-(4-morpholinyl)-4-pyrimidinyl]-4-(1H-1,2,3-triazol-1-yl)-Molidustat(BAY 85-3934)
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 101 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 481
실험 및 물리화학적 성질
Animal Drugs
EMA approved medicines: Veterinary medicine
FDA approved animal drugs -> Active ingredient
물리화학적 성질
- 끓는 점
- 589.2 · 589.2±60.0 °C(Predicted)
- 밀도
- 1.67 · 1.67±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 용해도
- 2 O; · insoluble in EtOH; insoluble in H2O; ≥5.68 mg/mL in DMF
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 5.38 · 5.38±0.37(Predicted)
- 색상
- White to off-white
- InChI
- InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
- InChIKey
- IJMBOKOTALXLKS-UHFFFAOYSA-N
- SMILES
- N1C=C(N2C=CN=N2)C(=O)N1C1C=C(N2CCOCC2)N=CN=1
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- 신호 어
- Danger
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302
화학 및 산업
약리 정보
ATC Code
B - Blood and blood forming organs
QB - Blood and blood forming organs
응용 분야
개요Hypoxia-inducible factor (HIF) is the major transcription factor involved in erythropoietin gene expression. Because oxygen-dependent degradation of the α subunit of HIF suppresses erythropoietin expression, stimulation of erythropoiesis by agents that prevent degradation of HIF has been one strategy for managing anemia. BAY 85-3934 stabilizes HIF from degradation in the proteasome by inhibiting HIF-1α prolyl hydroxylase (IC50 = 0.49 μM). Inhibition of HIF prolyl hydroxylase by BAY 85-3934 has been shown to increase endogenous production of erythropoietin. This compound has been investigated in clinical trial for treatment of patients with anemia associated with chronic kidney disease and/or end-stage renal disease.
상·하류 제품 정보
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공급사90 곳
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