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ID: ALA1328892
Max Phase: Preclinical
Molecular Formula: C19H13ClN2O4
Molecular Weight: 368.78
Molecule Type: Small molecule
Associated Items:
ID: ALA1328892
Max Phase: Preclinical
Molecular Formula: C19H13ClN2O4
Molecular Weight: 368.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1[nH]c2ccc(Cl)cc2c1CCN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C19H13ClN2O4/c20-10-5-6-15-14(9-10)11(16(21-15)19(25)26)7-8-22-17(23)12-3-1-2-4-13(12)18(22)24/h1-6,9,21H,7-8H2,(H,25,26)
Standard InChI Key: NZNBAVDKVCPHSF-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: 368.78 | Molecular Weight (Monoisotopic): 368.0564 | AlogP: 3.36 | #Rotatable Bonds: 4 |
Polar Surface Area: 90.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.58 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: -0.14 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.78 |
1. PubChem BioAssay data set, |
Source(1):