ID: ALA1558954
Chembl Id: CHEMBL1558954
PubChem CID: 1777233
Max Phase: Preclinical
Molecular Formula: C10H7BrN2O2S2
Molecular Weight: 331.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)/C(=C\c2ccc(Br)s2)C(=O)NC1=S
Standard InChI: InChI=1S/C10H7BrN2O2S2/c1-13-9(15)6(8(14)12-10(13)16)4-5-2-3-7(11)17-5/h2-4H,1H3,(H,12,14,16)/b6-4-
Standard InChI Key: DHXHBTASCMMTSD-XQRVVYSFSA-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: 331.22 | Molecular Weight (Monoisotopic): 329.9132 | AlogP: 1.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.70 | CX Basic pKa: ┄ | CX LogP: 2.74 | CX LogD: 2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.48 | Np Likeness Score: -2.06 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
