ID: ALA17762
Max Phase: Preclinical
Molecular Formula: C18H21N3O5
Molecular Weight: 359.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)OC1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O
Standard InChI: InChI=1S/C18H21N3O5/c1-4-5-6-12(23)26-11-7-8-21-15-14(20-18(11)21)17(25)13(19-10(3)22)9(2)16(15)24/h11H,4-8H2,1-3H3,(H,19,22)
Standard InChI Key: HJXZLQMYRPWKPJ-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: 359.38 | Molecular Weight (Monoisotopic): 359.1481 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| 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: 12.70 | CX Basic pKa: 1.96 | CX LogP: 0.40 | CX LogD: 0.40 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: 0.32 |
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):