ID: ALA277550
Max Phase: Preclinical
Molecular Formula: C16H17N3O5
Molecular Weight: 331.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCC(=O)C1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O
Standard InChI: InChI=1S/C16H17N3O5/c1-7-11(17-8(2)20)15(23)12-13(14(7)22)19-5-4-9(16(19)18-12)10(21)6-24-3/h9H,4-6H2,1-3H3,(H,17,20)
Standard InChI Key: LKIISDMVFZATAV-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: 331.33 | Molecular Weight (Monoisotopic): 331.1168 | AlogP: 0.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 2.43 | CX LogP: -0.80 | CX LogD: -0.80 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.14 |
References
| 1. Schulz WG, Islam I, Skibo EB.. (1995) Pyrrolo[1,2-a]benzimidazole-based quinones and iminoquinones. The role of the 3-substituent on cytotoxicity., 38 (1): [PMID:7837221] [10.1021/jm00001a016] |
Source
Source(1):