ID: ALA1384064
Chembl Id: CHEMBL1384064
PubChem CID: 2123444
Max Phase: Preclinical
Molecular Formula: C13H14N6O2S
Molecular Weight: 318.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(CSc2n[nH]c(N)n2)nc2cc(C(=O)O)ccc21
Standard InChI: InChI=1S/C13H14N6O2S/c1-2-19-9-4-3-7(11(20)21)5-8(9)15-10(19)6-22-13-16-12(14)17-18-13/h3-5H,2,6H2,1H3,(H,20,21)(H3,14,16,17,18)
Standard InChI Key: IUAXNJRDRINNMZ-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: 318.36 | Molecular Weight (Monoisotopic): 318.0899 | AlogP: 1.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 122.71 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: 3.41 | CX LogP: 1.06 | CX LogD: -1.58 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -2.15 |
| 1. PubChem BioAssay data set, |
Source(1):
