ID: ALA1430473
Chembl Id: CHEMBL1430473
PubChem CID: 3453217
Max Phase: Preclinical
Molecular Formula: C13H11ClN2O5
Molecular Weight: 310.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC12
Standard InChI: InChI=1S/C13H11ClN2O5/c14-7-4-8(17)11-9(12(7)16(20)21)5-2-1-3-6(5)10(15-11)13(18)19/h1-2,4-6,10,15,17H,3H2,(H,18,19)
Standard InChI Key: WGUAPOVFDKLQGB-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 310.69 | Molecular Weight (Monoisotopic): 310.0356 | AlogP: 2.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 112.70 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.17 | CX Basic pKa: ┄ | CX LogP: 2.13 | CX LogD: -1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: 0.13 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
