ID: ALA137025
Max Phase: Preclinical
Molecular Formula: C12H11N3O2
Molecular Weight: 229.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(N2CC2)C(=O)c2c1nc1n2CCC1
Standard InChI: InChI=1S/C12H11N3O2/c16-8-6-7(14-4-5-14)12(17)11-10(8)13-9-2-1-3-15(9)11/h6H,1-5H2
Standard InChI Key: RZERNUWWSGYWRV-UHFFFAOYSA-N
Molecule Features
| 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 |
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 |
|---|
Properties
| Molecular Weight: 229.24 | Molecular Weight (Monoisotopic): 229.0851 | AlogP: 0.41 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.21 | CX LogP: -0.26 | CX LogD: -0.26 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.65 | Np Likeness Score: -0.13 |
References
| 1. Zhou R, Skibo EB.. (1996) Chemistry of the pyrrolo[1,2-alpha]benzimidazole antitumor agents: influence of the 7-substituent on the ability to alkylate DNA and inhibit topoisomerase II., 39 (21): [PMID:8863809] [10.1021/jm960064d] |
Source
Source(1):