ID: ALA57924
Chembl Id: CHEMBL57924
PubChem CID: 44300290
Max Phase: Preclinical
Molecular Formula: C23H16Cl2I2N2O2
Molecular Weight: 677.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(I)cc(I)cc1C(=O)Nc1cc(C)c(C(C#N)c2ccc(Cl)cc2)cc1Cl
Standard InChI: InChI=1S/C23H16Cl2I2N2O2/c1-12-7-21(29-23(30)17-8-15(26)9-20(27)22(17)31-2)19(25)10-16(12)18(11-28)13-3-5-14(24)6-4-13/h3-10,18H,1-2H3,(H,29,30)
Standard InChI Key: CPNSPZQMLFBXQY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 677.11 | Molecular Weight (Monoisotopic): 675.8678 | AlogP: 7.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.12 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.37 | CX Basic pKa: ┄ | CX LogP: 7.86 | CX LogD: 7.86 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.42 |
| 1. Hlasta DJ, Demers JP, Foleno BD, Fraga-Spano SA, Guan J, Hilliard JJ, Macielag MJ, Ohemeng KA, Sheppard CM, Sui Z, Webb GC, Weidner-Wells MA, Werblood H, Barrett JF.. (1998) Novel inhibitors of bacterial two-component systems with gram positive antibacterial activity: pharmacophore identification based on the screening hit closantel., 8 (14): [PMID:9873460] [10.1016/s0960-894x(98)00326-6] |
Source(1):
