ID: ALA130776
Chembl Id: CHEMBL130776
PubChem CID: 15687222
Max Phase: Preclinical
Molecular Formula: C18H16N4O
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCNc1ccc2ncnc3c2c1C(=O)c1ccccc1-3
Standard InChI: InChI=1S/C18H16N4O/c19-8-3-9-20-14-7-6-13-15-16(14)18(23)12-5-2-1-4-11(12)17(15)22-10-21-13/h1-2,4-7,10,20H,3,8-9,19H2
Standard InChI Key: BMDCIKHLBODTGQ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 304.35 | Molecular Weight (Monoisotopic): 304.1324 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.90 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.62 | CX LogP: 2.33 | CX LogD: 0.17 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -0.20 |
| 1. Stefańska B, Dzieduszycka M, Martelli S, Tarasiuk J, Bontemps-Gracz M, Borowski E.. (1993) 6-[(aminoalkyl)amino]-substituted 7H-benzo[e]perimidin-7-ones as novel antineoplastic agents. Synthesis and biological evaluation., 36 (1): [PMID:8421288] [10.1021/jm00053a005] |
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