ID: ALA3341859
Chembl Id: CHEMBL3341859
PubChem CID: 118716096
Max Phase: Preclinical
Molecular Formula: C141H224N42O51
Molecular Weight: 3323.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1cn(CC(=O)NCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)nn1
Standard InChI: InChI=1S/C141H224N42O51/c1-15-20-72-58-183(182-181-72)59-107(198)153-46-44-106(197)155-91(53-102(147)193)129(222)173-94(56-105(150)196)132(225)170-89(51-71-22-24-74(188)25-23-71)135(228)180-115(70(14)187)141(234)177-97(62-186)138(231)169-88(50-67(10)11)134(227)179-114(69(13)17-3)140(233)174-90(52-73-57-152-63-154-73)128(221)176-96(61-185)137(230)168-87(49-66(8)9)133(226)178-113(68(12)16-2)139(232)165-84(34-43-112(207)208)123(216)161-83(33-42-111(205)206)126(219)175-95(60-184)136(229)164-79(29-38-101(146)192)124(217)172-93(55-104(149)195)130(223)162-78(28-37-100(145)191)120(213)157-76(26-35-98(143)189)118(211)159-80(30-39-108(199)200)121(214)156-75(21-18-19-45-142)117(210)171-92(54-103(148)194)131(224)163-81(31-40-109(201)202)122(215)158-77(27-36-99(144)190)119(212)160-82(32-41-110(203)204)125(218)167-86(48-65(6)7)127(220)166-85(116(151)209)47-64(4)5/h22-25,57-58,63-70,75-97,113-115,184-188H,15-21,26-56,59-62,142H2,1-14H3,(H2,143,189)(H2,144,190)(H2,145,191)(H2,146,192)(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,196)(H2,151,209)(H,152,154)(H,153,198)(H,155,197)(H,156,214)(H,157,213)(H,158,215)(H,159,211)(H,160,212)(H,161,216)(H,162,223)(H,163,224)(H,164,229)(H,165,232)(H,166,220)(H,167,218)(H,168,230)(H,169,231)(H,170,225)(H,171,210)(H,172,217)(H,173,222)(H,174,233)(H,175,219)(H,176,221)(H,177,234)(H,178,226)(H,179,227)(H,180,228)(H,199,200)(H,201,202)(H,203,204)(H,205,206)(H,207,208)/t68-,69-,70+,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,113-,114-,115-/m0/s1
Standard InChI Key: LTTXLXRBVFNUEV-HFBKVKJHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 3323.59 | Molecular Weight (Monoisotopic): 3321.6226 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Wang C, Lu L, Na H, Li X, Wang Q, Jiang X, Xu X, Yu F, Zhang T, Li J, Zhang Z, Zheng B, Liang G, Cai L, Jiang S, Liu K.. (2014) Conjugation of a nonspecific antiviral sapogenin with a specific HIV fusion inhibitor: a promising strategy for discovering new antiviral therapeutics., 57 (17): [PMID:25156906] [10.1021/jm500763m] |
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