ID: ALA1502254
Chembl Id: CHEMBL1502254
PubChem CID: 3599481
Max Phase: Preclinical
Molecular Formula: C20H19N3O4
Molecular Weight: 365.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(OCC(=O)c2cc(C)n(-c3ccccc3)c2C)c([N+](=O)[O-])n1
Standard InChI: InChI=1S/C20H19N3O4/c1-13-9-10-19(20(21-13)23(25)26)27-12-18(24)17-11-14(2)22(15(17)3)16-7-5-4-6-8-16/h4-11H,12H2,1-3H3
Standard InChI Key: XXLYGCLVXNLVGO-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: 365.39 | Molecular Weight (Monoisotopic): 365.1376 | AlogP: 3.97 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.97 | CX Basic pKa: ┄ | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -1.97 |
| 1. PubChem BioAssay data set, |
Source(1):
