ID: ALA5272125
Chembl Id: CHEMBL5272125
Max Phase: Preclinical
Molecular Formula: C45H45ClN5O6P
Molecular Weight: 782.86
Associated Items:
Canonical SMILES: C[C@H](NC(=O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)Oc1ccc(COC(=O)N2CCCC2(C)c2nc3cccc(C(N)=O)c3[nH]2)cc1.[Cl-]
Standard InChI: InChI=1S/C45H44N5O6P.ClH/c1-31(47-39(51)26-29-57(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36)42(53)56-33-24-22-32(23-25-33)30-55-44(54)50-28-13-27-45(50,2)43-48-38-21-12-20-37(41(46)52)40(38)49-43;/h3-12,14-25,31H,13,26-30H2,1-2H3,(H3-,46,47,48,49,51,52);1H/t31-,45?;/m0./s1
Standard InChI Key: ZFVBGPFCZUBLFY-WIAKICGHSA-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: | 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: 782.86 | Molecular Weight (Monoisotopic): 782.3102 | AlogP: 6.10 | #Rotatable Bonds: 13 |
| Polar Surface Area: 156.71 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.59 | CX Basic pKa: 4.10 | CX LogP: 6.38 | CX LogD: 6.38 |
| Aromatic Rings: 6 | Heavy Atoms: 57 | QED Weighted: 0.07 | Np Likeness Score: -0.29 |
| 1. Borgini M, Wipf P.. (2023) Synthesis of Veliparib Prodrugs and Determination of Drug-Release-Dependent PARP-1 Inhibition., 14 (5): [PMID:37197461] [10.1021/acsmedchemlett.3c00065] |
Source(1):
