ID: ALA3716354
Chembl Id: CHEMBL3716354
PubChem CID: 25160280
Max Phase: Preclinical
Molecular Formula: C21H18Cl2FNO4
Molecular Weight: 438.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC1(C(=O)O)Cc2ccc(F)cc2C1)c1cc(Cl)cc(Cl)c1OC1CCC1
Standard InChI: InChI=1S/C21H18Cl2FNO4/c22-13-7-16(18(17(23)8-13)29-15-2-1-3-15)19(26)25-21(20(27)28)9-11-4-5-14(24)6-12(11)10-21/h4-8,15H,1-3,9-10H2,(H,25,26)(H,27,28)
Standard InChI Key: KXMYCMOTDIYDMS-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: 438.28 | Molecular Weight (Monoisotopic): 437.0597 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.63 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.32 | CX Basic pKa: ┄ | CX LogP: 4.97 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.73 | Np Likeness Score: -0.74 |
| 1. (2010) Substituted benzoylamino-indan-2-carboxylic acids and related compounds, |
Source(1):
