ID: ALA57526
Chembl Id: CHEMBL57526
PubChem CID: 44300583
Max Phase: Preclinical
Molecular Formula: C23H16Cl2I2N2O2
Molecular Weight: 677.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(N(C)C(=O)c2cc(I)cc(I)c2O)c(Cl)cc1C(C#N)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H16Cl2I2N2O2/c1-12-7-21(29(2)23(31)17-8-15(26)9-20(27)22(17)30)19(25)10-16(12)18(11-28)13-3-5-14(24)6-4-13/h3-10,18,30H,1-2H3
Standard InChI Key: LUYVDSSEWQYDIB-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: 7.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.33 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.40 | CX Basic pKa: ┄ | CX LogP: 7.58 | CX LogD: 6.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.30 | Np Likeness Score: -1.16 |
| 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] |
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