ID: ALA1365833
Chembl Id: CHEMBL1365833
PubChem CID: 665278
Max Phase: Preclinical
Molecular Formula: C20H20N4O3
Molecular Weight: 364.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
Standard InChI: InChI=1S/C20H20N4O3/c1-26-17-9-13-6-8-24-16(15(13)10-18(17)27-2)11-19(23-20(24)25)22-12-14-5-3-4-7-21-14/h3-5,7,9-11H,6,8,12H2,1-2H3,(H,22,23,25)
Standard InChI Key: GDMHFHBNDVRFCG-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 |
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| Molecular Weight: 364.41 | Molecular Weight (Monoisotopic): 364.1535 | AlogP: 2.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.39 | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -0.91 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
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