ID: ALA1412423
Chembl Id: CHEMBL1412423
PubChem CID: 6227326
Max Phase: Preclinical
Molecular Formula: C18H13NO5S2
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C(c1ccccc1)N1C(=O)/C(=C\c2ccc(O)c(O)c2)SC1=S
Standard InChI: InChI=1S/C18H13NO5S2/c20-12-7-6-10(8-13(12)21)9-14-16(22)19(18(25)26-14)15(17(23)24)11-4-2-1-3-5-11/h1-9,15,20-21H,(H,23,24)/b14-9+
Standard InChI Key: VLCRZRLOWXCGKH-NTEUORMPSA-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: 387.44 | Molecular Weight (Monoisotopic): 387.0235 | AlogP: 3.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.07 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.35 | CX Basic pKa: ┄ | CX LogP: 3.77 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -0.83 |
| 1. PubChem BioAssay data set, |
Source(1):
