ID: ALA1569018
Chembl Id: CHEMBL1569018
PubChem CID: 2972622
Max Phase: Preclinical
Molecular Formula: C20H21N3O2
Molecular Weight: 335.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)c2)cc1
Standard InChI: InChI=1S/C20H21N3O2/c1-20(2,3)17-8-4-15(5-9-17)12-22-13-19(21-14-22)16-6-10-18(11-7-16)23(24)25/h4-11,13-14H,12H2,1-3H3
Standard InChI Key: OONQICAXMKRCAH-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: 335.41 | Molecular Weight (Monoisotopic): 335.1634 | AlogP: 4.80 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.96 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.42 | CX LogP: 5.32 | CX LogD: 5.32 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.52 |
| 1. PubChem BioAssay data set, |
Source(1):
