versipelostatin
ID: ALA2447949
Chembl Id: CHEMBL2447949
PubChem CID: 73348086
Max Phase: Preclinical
Molecular Formula: C61H94O17
Molecular Weight: 1099.41
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: CC/C1=C\[C@H](CO)C[C@@H](C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@@H]3C[C@H](OC)C(O[C@@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)O2)[C@H](C)CCC[C@]2(C)C=C(C)[C@H](C)C[C@]23OC(=O)C(=C3O)C(=O)[C@@]2(CC)[C@H]3[C@H](C=C(C)[C@@H]12)[C@@H](O)CC(=O)[C@@H]3C
Standard InChI: InChI=1S/C61H94O17/c1-14-39-21-38(28-62)19-31(5)53(75-47-24-44(66)54(36(10)73-47)76-48-25-45(71-13)55(37(11)74-48)77-46-23-43(65)52(67)35(9)72-46)29(3)17-16-18-59(12)26-32(6)33(7)27-61(59)57(69)49(58(70)78-61)56(68)60(15-2)50(39)30(4)20-40-42(64)22-41(63)34(8)51(40)60/h20-21,26,29,31,33-38,40,42-48,50-55,62,64-67,69H,14-19,22-25,27-28H2,1-13H3/b39-21+/t29-,31-,33-,34+,35-,36-,37+,38-,40-,42+,43+,44+,45+,46-,47+,48-,50+,51-,52-,53-,54-,55?,59-,60-,61-/m1/s1
Standard InChI Key: GYHNNYHTWLMRSY-LSKBOBAXSA-N
Alternative Forms
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 1099.41 | Molecular Weight (Monoisotopic): 1098.6491 | 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: |
References
| 1. Unpublished dataset, |
Source
Source(1):