ID: ALA1302170
Chembl Id: CHEMBL1302170
PubChem CID: 2044030
Max Phase: Preclinical
Molecular Formula: C23H17ClN4O2S
Molecular Weight: 448.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H17ClN4O2S/c24-17-10-12-18(13-11-17)31(29,30)27-22-14-21-23(26-20-9-5-4-8-19(20)25-21)28(22)15-16-6-2-1-3-7-16/h1-14,27H,15H2
Standard InChI Key: QRNHZTGFJGPYFW-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: 448.94 | Molecular Weight (Monoisotopic): 448.0761 | AlogP: 5.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.02 | CX Basic pKa: 2.00 | CX LogP: 5.28 | CX LogD: 4.85 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -1.34 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
