ID: ALA1560379
Chembl Id: CHEMBL1560379
PubChem CID: 3641052
Max Phase: Preclinical
Molecular Formula: C15H10ClN5O3S
Molecular Weight: 375.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3s2)c(Cl)c1=O
Standard InChI: InChI=1S/C15H10ClN5O3S/c1-2-20-15(22)12(16)11(13(19-20)21(23)24)8(7-17)14-18-9-5-3-4-6-10(9)25-14/h3-6,8H,2H2,1H3
Standard InChI Key: CSECYJAEHMEONL-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: 375.80 | Molecular Weight (Monoisotopic): 375.0193 | AlogP: 3.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.71 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.15 | CX Basic pKa: ┄ | CX LogP: 2.64 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -1.95 |
| 1. PubChem BioAssay data set, |
Source(1):
