기본 정보
- CAS
171092-39-0- 표준 SMILES
CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](COP(=O)(O)O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O- InChIKey
UUVVKHSZRKZOGM-CUECXTGJSA-N- 분자식
- C53H102N2O20P2
- 평균 분자량
- 1,149.3 g/mol
- 단동위원소 질량
- 1,148.65011764
개요
Defoslimod is a small molecule drug. The usage of the INN stem '-imod' in the name indicates that Defoslimod is a immunomodulator, both stimulant/suppressive and stimulant. Defoslimod is under investigation in clinical trial NCT01800812 (Effects of OM-174 in Adult Patients With Solid Tumors). Defoslimod has a monoisotopic molecular weight of 1148.65 Da.
이름 및 식별자
- 우선 이름
- [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(phosphonooxymethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
- IUPAC
- [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(phosphonooxymethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
- 현지명
- 데포스리모드
- 영어명
- DEFOSLIMOD
- 분자식
- C52H100N2O20P2
- 분자량
- 1135.3
이름 및 동의어
Defoslimod [INN][(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-(phosphonooxymethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoateUNII-HC3530GGGGOM 174 lipid.ALPHA.-D-GLUCOPYRANOSE, 2-DEOXY-6-O-(2-DEOXY-2-(((3R)-1-OXO-3-((1-OXODODECYL)OXY)TETRADECYL)AMINO)-4-O-PHOSPHONO-.BETA.-D-GLUCOPYRANOSYL)-2-(((3R)-3-HYDROXY-1-OXOTETRADECYL)AMINO)-, 1-(DIHYDROGEN PHOSPHATE).ALPHA.-D-GLUCOPYRANOSE, 2-DEOXY-6-O-(2-DEOXY-2-((1-OXO-3-((1-OXODODECYL)OXY)TETRADECYL)AMINO)-4-O-PHOSPHONO-.BETA.-D-GLUCOPYRANOSYL)-2-((3-HYDROXY-1-OXOTETRADECYL)AMINO)-, 1-(DIHYDROGEN PHOSPHATE), (2(R),6(R))-2-DEOXY-6-O-(2-DEOXY-2-((R)-3-HYDROXYTETRADECANAMIDO)-.BETA.-D-GLUCOPYRANOSYL)-2-((R)-3-HYDROXYTETRADECANAMIDO)-.ALPHA.-D-GLUCOPYRANOSE 1,6'-BIS(DIHYDROGEN PHOSPHATE) 2'(3)-LAURATE2-Deoxy-6-O-(2-deoxy-2-((R)-3-hydroxytetradecanamido)-beta-D-glucopyranosyl)-2-((R)-3-hydroxytetradecanamido)-alpha-D-glucopyranose 1,6'-bis(dihydrogen phosphate) 2'(3)-laurate
물성
구조 계산 물성
- XLogP
- 8.5
- 극성 표면적
- 347 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 47
- 무거운 원자 수
- 77
- 형식 전하
- 0
- 복잡도
- 1,660
물리화학적 성질
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.73 · 1.73±0.10(Predicted)
화학 및 산업
공급사2 곳
北京华美互利生物化工010-56205725 · [email protected]
陕西缔都医药有限责任公司81148925 17391631969 · [email protected]
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