ID: ALA1309254
Chembl Id: CHEMBL1309254
Cas Number: 338981-81-0
PubChem CID: 1488983
Max Phase: Preclinical
Molecular Formula: C14H10N2O
Molecular Weight: 222.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(C#N)c3ccccn3c2c1
Standard InChI: InChI=1S/C14H10N2O/c1-17-10-5-6-11-12(9-15)13-4-2-3-7-16(13)14(11)8-10/h2-8H,1H3
Standard InChI Key: XFTUIYAMZMOGOC-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: 222.25 | Molecular Weight (Monoisotopic): 222.0793 | AlogP: 2.97 | #Rotatable Bonds: 1 |
| Polar Surface Area: 37.43 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.33 | CX LogD: 2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.63 | Np Likeness Score: -1.25 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
