ID: ALA1407056
Chembl Id: CHEMBL1407056
PubChem CID: 987463
Max Phase: Preclinical
Molecular Formula: C24H17BrN4O4S
Molecular Weight: 537.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
Standard InChI: InChI=1S/C24H17BrN4O4S/c1-2-14-29-22-20(26-16-10-6-7-11-17(16)27-22)21(34(31,32)15-8-4-3-5-9-15)23(29)28-24(30)18-12-13-19(25)33-18/h2-13H,1,14H2,(H,28,30)
Standard InChI Key: DVABFXXYVAIDBD-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: 537.40 | Molecular Weight (Monoisotopic): 536.0154 | AlogP: 5.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.27 | CX Basic pKa: ┄ | CX LogP: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.72 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
