ID: ALA1581040
Chembl Id: CHEMBL1581040
PubChem CID: 645888
Max Phase: Preclinical
Molecular Formula: C20H23N7O2
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(N2CCN(CC(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1
Standard InChI: InChI=1S/C20H23N7O2/c1-29-19-8-6-17(7-9-19)26-12-10-25(11-13-26)14-20(28)22-16-2-4-18(5-3-16)27-15-21-23-24-27/h2-9,15H,10-14H2,1H3,(H,22,28)
Standard InChI Key: UWBBBPPIAIQGPV-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: 393.45 | Molecular Weight (Monoisotopic): 393.1913 | AlogP: 1.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.41 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.20 | CX LogP: 1.72 | CX LogD: 1.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -2.56 |
| 1. PubChem BioAssay data set, |
Source(1):
