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ID: ALA2385295
Max Phase: Preclinical
Molecular Formula: C17H16N4O3
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc(O)nc2ccccc12
Standard InChI: InChI=1S/C17H16N4O3/c18-9-11-4-3-7-21(11)16(23)10-19-17(24)13-8-15(22)20-14-6-2-1-5-12(13)14/h1-2,5-6,8,11H,3-4,7,10H2,(H,19,24)(H,20,22)/t11-/m0/s1
Standard InChI Key: KOXPKYHLIKMCPU-NSHDSACASA-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
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 324.34 | Molecular Weight (Monoisotopic): 324.1222 | AlogP: 1.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.80 | CX Basic pKa: 0.25 | CX LogP: 0.77 | CX LogD: 0.77 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -1.36 |
References
| 1. Jansen K, Heirbaut L, Cheng JD, Joossens J, Ryabtsova O, Cos P, Maes L, Lambeir AM, De Meester I, Augustyns K, Van der Veken P.. (2013) Selective Inhibitors of Fibroblast Activation Protein (FAP) with a (4-Quinolinoyl)-glycyl-2-cyanopyrrolidine Scaffold., 4 (5): [PMID:24900696] [10.1021/ml300410d] |
Source
Source(1):