ID: ALA3732301
Chembl Id: CHEMBL3732301
PubChem CID: 117769306
Max Phase: Preclinical
Molecular Formula: C20H18N4O3
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2ccc3ncc(-c4cccnc4)n3n2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H18N4O3/c1-25-17-9-14(10-18(26-2)20(17)27-3)15-6-7-19-22-12-16(24(19)23-15)13-5-4-8-21-11-13/h4-12H,1-3H3
Standard InChI Key: WADFVTUBKVTVIF-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: 362.39 | Molecular Weight (Monoisotopic): 362.1379 | AlogP: 3.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.34 | CX LogP: 2.56 | CX LogD: 2.56 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -1.12 |
| 1. (2014) Nitrogen bicyclic compounds as inhibitors for Scyl1 and Grk5, |
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