ID: ALA1489205
Chembl Id: CHEMBL1489205
PubChem CID: 2787880
Max Phase: Preclinical
Molecular Formula: C9H8Br2N2S
Molecular Weight: 255.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Nc1nc(-c2ccc(Br)cc2)cs1
Standard InChI: InChI=1S/C9H7BrN2S.BrH/c10-7-3-1-6(2-4-7)8-5-13-9(11)12-8;/h1-5H,(H2,11,12);1H
Standard InChI Key: MHANZVRGTZNWGZ-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: 255.14 | Molecular Weight (Monoisotopic): 253.9513 | AlogP: 3.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.07 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 2 | Heavy Atoms: 13 | QED Weighted: 0.85 | Np Likeness Score: -1.63 |
| 1. PubChem BioAssay data set, |
Source(1):
