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ID: ALA3920977
Max Phase: Preclinical
Molecular Formula: C17H16N4O2
Molecular Weight: 308.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
Standard InChI: InChI=1S/C17H16N4O2/c18-10-12-4-3-9-21(12)16(22)11-20-17(23)14-7-8-19-15-6-2-1-5-13(14)15/h1-2,5-8,12H,3-4,9,11H2,(H,20,23)
Standard InChI Key: MTHMMXFBHKGAAI-UHFFFAOYSA-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: 2.83 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.93 | Np Likeness Score: -1.30 |
References
| 1. (2016) FAP inhibitors, |
Source
Source(1):