ID: ALA2007450
Chembl Id: CHEMBL2007450
PubChem CID: 46948117
Max Phase: Preclinical
Molecular Formula: C23H21N3O3
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C(=O)NCc2ccccc2)Cc2c(-c3ccc(C(N)=O)cc3)ccnc2O1
Standard InChI: InChI=1S/C23H21N3O3/c1-23(22(28)26-14-15-5-3-2-4-6-15)13-19-18(11-12-25-21(19)29-23)16-7-9-17(10-8-16)20(24)27/h2-12H,13-14H2,1H3,(H2,24,27)(H,26,28)
Standard InChI Key: BHGPBLGLANEFKT-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: 387.44 | Molecular Weight (Monoisotopic): 387.1583 | AlogP: 2.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.37 | CX Basic pKa: 2.56 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.70 | Np Likeness Score: -0.56 |
| 1. PubChem BioAssay data set, |
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