ID: ALA1472401
Chembl Id: CHEMBL1472401
PubChem CID: 16004023
Max Phase: Preclinical
Molecular Formula: C18H19N5O4
Molecular Weight: 369.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-n2nc([N+](=O)[O-])c(NCCc3cccc(C)c3)[n+]2[O-])cc1
Standard InChI: InChI=1S/C18H19N5O4/c1-13-4-3-5-14(12-13)10-11-19-17-18(23(25)26)20-21(22(17)24)15-6-8-16(27-2)9-7-15/h3-9,12,19H,10-11H2,1-2H3
Standard InChI Key: HHODGBWANWRKBA-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: 369.38 | Molecular Weight (Monoisotopic): 369.1437 | AlogP: 2.39 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.15 | CX Basic pKa: ┄ | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.30 | Np Likeness Score: -1.29 |
| 1. PubChem BioAssay data set, |
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