ID: ALA3144999
Chembl Id: CHEMBL3144999
Cas Number: 96068-42-7
PubChem CID: 2251550
Max Phase: Preclinical
Molecular Formula: C27H23N5O4
Molecular Weight: 481.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(C)[nH]n(-c2ccccc2)c1=O
Standard InChI: InChI=1S/C27H23N5O4/c1-17-23(26(33)30(28-17)20-9-5-3-6-10-20)25(19-13-15-22(16-14-19)32(35)36)24-18(2)29-31(27(24)34)21-11-7-4-8-12-21/h3-16,25,28-29H,1-2H3
Standard InChI Key: KFOMNSILEPOUOI-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: 481.51 | Molecular Weight (Monoisotopic): 481.1750 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.72 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.78 | CX Basic pKa: 1.26 | CX LogP: 3.80 | CX LogD: 2.34 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -0.79 |
| 1. PubChem BioAssay data set, |
Source(1):
