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ID: ALA3913191
Max Phase: Preclinical
Molecular Formula: C18H17N3O2
Molecular Weight: 307.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1CCCN1C(=O)CNC(=O)c1cccc2ccccc12
Standard InChI: InChI=1S/C18H17N3O2/c19-11-14-7-4-10-21(14)17(22)12-20-18(23)16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8-9,14H,4,7,10,12H2,(H,20,23)
Standard InChI Key: HSIDTMLTVRFYGR-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: 307.35 | Molecular Weight (Monoisotopic): 307.1321 | AlogP: 2.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -1.19 |
References
| 1. (2016) FAP inhibitors, |
Source
Source(1):