ID: ALA1303426
Chembl Id: CHEMBL1303426
PubChem CID: 2905495
Max Phase: Preclinical
Molecular Formula: C17H13ClN6O4
Molecular Weight: 400.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C
Standard InChI: InChI=1S/C17H13ClN6O4/c1-9-13(17(25)23(22(9)2)10-6-4-3-5-7-10)19-12-8-11(18)14-15(21-28-20-14)16(12)24(26)27/h3-8,19H,1-2H3
Standard InChI Key: VEBFQFOWBNEFAP-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: 400.78 | Molecular Weight (Monoisotopic): 400.0687 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.02 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.19 | CX Basic pKa: ┄ | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -1.90 |
| 1. PubChem BioAssay data set, |
Source(1):
