ID: ALA1530167
Chembl Id: CHEMBL1530167
PubChem CID: 2176412
Max Phase: Preclinical
Molecular Formula: C20H14N4O6S
Molecular Weight: 438.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCn1cc(C=C2C(=O)NC(=S)NC2=O)c(-c2cc3ccccc3oc2=O)n1
Standard InChI: InChI=1S/C20H14N4O6S/c25-15(26)5-6-24-9-11(8-13-17(27)21-20(31)22-18(13)28)16(23-24)12-7-10-3-1-2-4-14(10)30-19(12)29/h1-4,7-9H,5-6H2,(H,25,26)(H2,21,22,27,28,31)
Standard InChI Key: LJKVWAWDRLURJW-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: 438.42 | Molecular Weight (Monoisotopic): 438.0634 | AlogP: 1.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 143.53 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.39 | CX Basic pKa: 1.19 | CX LogP: 1.68 | CX LogD: -2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.23 | Np Likeness Score: -1.06 |
| 1. PubChem BioAssay data set, |
Source(1):
