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ID: ALA3233844
Max Phase: Preclinical
Molecular Formula: C17H13BrF2N4O2
Molecular Weight: 423.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2cccc(Br)c12
Standard InChI: InChI=1S/C17H13BrF2N4O2/c18-12-2-1-3-13-15(12)11(4-5-22-13)16(26)23-8-14(25)24-9-17(19,20)6-10(24)7-21/h1-5,10H,6,8-9H2,(H,23,26)/t10-/m0/s1
Standard InChI Key: OVPLVZCYQCLIBW-JTQLQIEISA-N
Associated Targets(Human)
Prolyl endopeptidase 1176 Activities
Dipeptidyl peptidase II 2000 Activities
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Dipeptidyl peptidase IV 7109 Activities
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Associated Targets(non-human)
Seprase 241 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 423.22 | Molecular Weight (Monoisotopic): 422.0190 | AlogP: 2.49 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.15 | CX LogP: 1.64 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: -0.85 |
References
| 1. Jansen K, Heirbaut L, Verkerk R, Cheng JD, Joossens J, Cos P, Maes L, Lambeir AM, De Meester I, Augustyns K, Van der Veken P.. (2014) Extended structure-activity relationship and pharmacokinetic investigation of (4-quinolinoyl)glycyl-2-cyanopyrrolidine inhibitors of fibroblast activation protein (FAP)., 57 (7): [PMID:24617858] [10.1021/jm500031w] |
Source
Source(1):