ID: ALA1409603
Chembl Id: CHEMBL1409603
PubChem CID: 3157645
Max Phase: Preclinical
Molecular Formula: C20H17N3O4
Molecular Weight: 363.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCCO)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Standard InChI: InChI=1S/C20H17N3O4/c24-9-3-8-21-20(25)13-6-7-14-15(12-13)23-19(17-5-2-11-27-17)18(22-14)16-4-1-10-26-16/h1-2,4-7,10-12,24H,3,8-9H2,(H,21,25)
Standard InChI Key: NBNNGINQKQBMTP-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: 363.37 | Molecular Weight (Monoisotopic): 363.1219 | AlogP: 3.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.01 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
