ID: ALA3237392
Chembl Id: CHEMBL3237392
PubChem CID: 71238209
Max Phase: Preclinical
Molecular Formula: C31H31F4N3O2
Molecular Weight: 439.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1nc(C2(c3ccccc3)CCN(CCc3ccccc3)CC2)cc1-c1ccc(F)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H30FN3.C2HF3O2/c1-32-27(24-12-14-26(30)15-13-24)22-28(31-32)29(25-10-6-3-7-11-25)17-20-33(21-18-29)19-16-23-8-4-2-5-9-23;3-2(4,5)1(6)7/h2-15,22H,16-21H2,1H3;(H,6,7)
Standard InChI Key: NJDRQWJZCCNNGW-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: 439.58 | Molecular Weight (Monoisotopic): 439.2424 | AlogP: 5.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 21.06 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.52 | CX LogP: 6.43 | CX LogD: 4.33 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.89 |
| 1. Graham TH, Shu M, Verras A, Chen Q, Garcia-Calvo M, Li X, Lisnock J, Tong X, Tung EC, Wiltsie J, Hale JJ, Pinto S, Shen DM.. (2014) Pyrazoles as non-classical bioisosteres in prolylcarboxypeptidase (PrCP) inhibitors., 24 (7): [PMID:24636945] [10.1016/j.bmcl.2014.02.070] |
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