ID: ALA240554
Chembl Id: CHEMBL240554
PubChem CID: 16724457
Max Phase: Preclinical
Molecular Formula: C18H12N4O
Molecular Weight: 300.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc2c(=O)n3c(nc12)-c1nc2ccccc2cc1C3
Standard InChI: InChI=1S/C18H12N4O/c19-13-6-3-5-12-16(13)21-17-15-11(9-22(17)18(12)23)8-10-4-1-2-7-14(10)20-15/h1-8H,9,19H2
Standard InChI Key: JPFDELKRTZOULI-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: 300.32 | Molecular Weight (Monoisotopic): 300.1011 | AlogP: 2.56 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 73.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.00 | CX Basic pKa: 3.20 | CX LogP: 2.32 | CX LogD: 2.32 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.45 | Np Likeness Score: -0.26 |
| 1. Nacro K, Zha CC, Guzzo PR, Jason Herr R, Peace D, Friedrich TD.. (2007) Synthesis and topoisomerase poisoning activity of A-ring and E-ring substituted luotonin A derivatives., 15 (12): [PMID:17418582] [10.1016/j.bmc.2007.03.067] |
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