ID: ALA371442
Chembl Id: CHEMBL371442
PubChem CID: 11603268
Max Phase: Preclinical
Molecular Formula: C21H12ClNO4
Molecular Weight: 377.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(Cl)ccc1NC(=O)c1cccc2c1-c1ccccc1C2=O
Standard InChI: InChI=1S/C21H12ClNO4/c22-11-8-9-17(16(10-11)21(26)27)23-20(25)15-7-3-6-14-18(15)12-4-1-2-5-13(12)19(14)24/h1-10H,(H,23,25)(H,26,27)
Standard InChI Key: YRIPLNTYNKZTIC-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: 377.78 | Molecular Weight (Monoisotopic): 377.0455 | AlogP: 4.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.47 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.36 | CX Basic pKa: ┄ | CX LogP: 5.11 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.55 | Np Likeness Score: -0.68 |
| 1. Joseph-McCarthy D, Parris K, Huang A, Failli A, Quagliato D, Dushin EG, Novikova E, Severina E, Tuckman M, Petersen PJ, Dean C, Fritz CC, Meshulam T, DeCenzo M, Dick L, McFadyen IJ, Somers WS, Lovering F, Gilbert AM.. (2005) Use of structure-based drug design approaches to obtain novel anthranilic acid acyl carrier protein synthase inhibitors., 48 (25): [PMID:16335920] [10.1021/jm050523n] |
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