ID: ALA1450066
Chembl Id: CHEMBL1450066
PubChem CID: 1307061
Max Phase: Preclinical
Molecular Formula: C21H18N6O
Molecular Weight: 370.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(C)c1OCc1nnc2c3cnn(-c4ccccc4)c3ncn12
Standard InChI: InChI=1S/C21H18N6O/c1-14-7-6-8-15(2)19(14)28-12-18-24-25-21-17-11-23-27(16-9-4-3-5-10-16)20(17)22-13-26(18)21/h3-11,13H,12H2,1-2H3
Standard InChI Key: FHFUHDYBWSWUEW-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: 370.42 | Molecular Weight (Monoisotopic): 370.1542 | AlogP: 3.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.72 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -1.89 |
| 1. PubChem BioAssay data set, |
Source(1):
