ID: ALA4111767
Chembl Id: CHEMBL4111767
PubChem CID: 67240432
Max Phase: Preclinical
Molecular Formula: C18H18F3N3O2
Molecular Weight: 365.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc([C@H]2CNCCO2)cc1)Nc1ccc(C(F)(F)F)cc1
Standard InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)13-3-7-15(8-4-13)24-17(25)23-14-5-1-12(2-6-14)16-11-22-9-10-26-16/h1-8,16,22H,9-11H2,(H2,23,24,25)/t16-/m1/s1
Standard InChI Key: WCDYPBIYACQZAX-MRXNPFEDSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 365.36 | Molecular Weight (Monoisotopic): 365.1351 | AlogP: 4.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 62.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 8.10 | CX LogP: 3.40 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -0.96 |
| 1. (2016) Substituted benzamides, |
Source(1):
