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ID: ALA3937692
Max Phase: Preclinical
Molecular Formula: C17H16N4O2
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnc2ccccc2c1
Standard InChI: InChI=1S/C17H16N4O2/c18-9-14-5-3-7-21(14)16(22)11-20-17(23)13-8-12-4-1-2-6-15(12)19-10-13/h1-2,4,6,8,10,14H,3,5,7,11H2,(H,20,23)/t14-/m0/s1
Standard InChI Key: HNRNBVNSDXARCW-AWEZNQCLSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Dipeptidyl peptidase IX 1624 Activities
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Dipeptidyl peptidase II 2000 Activities
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Prolyl endopeptidase 1176 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: 308.34 | Molecular Weight (Monoisotopic): 308.1273 | AlogP: 1.48 | #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: 3.02 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.49 |
References
| 1. (2016) FAP inhibitors, |
Source
Source(1):