ID: ALA1363771
Chembl Id: CHEMBL1363771
PubChem CID: 12005214
Max Phase: Preclinical
Molecular Formula: C17H12N4O3S2
Molecular Weight: 384.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCSC1=NSC2=NC(=O)/C(=C\c3coc4ccccc4c3=O)C(=N)N12
Standard InChI: InChI=1S/C17H12N4O3S2/c1-2-25-17-20-26-16-19-15(23)11(14(18)21(16)17)7-9-8-24-12-6-4-3-5-10(12)13(9)22/h3-8,18H,2H2,1H3/b11-7-,18-14?
Standard InChI Key: TXFQLAJABNFWFU-WGAGLLEQSA-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: 384.44 | Molecular Weight (Monoisotopic): 384.0351 | AlogP: 3.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.24 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -1.40 |
| 1. PubChem BioAssay data set, |
Source(1):
