ID: ALA1898479
Chembl Id: CHEMBL1898479
PubChem CID: 9566583
Max Phase: Preclinical
Molecular Formula: C19H24N6O
Molecular Weight: 352.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c1
Standard InChI: InChI=1S/C19H24N6O/c26-16-7-5-6-15(12-16)14-20-23-17-13-18(24-8-1-2-9-24)22-19(21-17)25-10-3-4-11-25/h5-7,12-14,26H,1-4,8-11H2,(H,21,22,23)/b20-14+
Standard InChI Key: ZAPOLWKWHTVJKA-XSFVSMFZSA-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: 352.44 | Molecular Weight (Monoisotopic): 352.2012 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.19 | CX Basic pKa: 5.06 | CX LogP: 4.47 | CX LogD: 4.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.50 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
