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ID: ALA3900683
Max Phase: Preclinical
Molecular Formula: C18H18N4O2
Molecular Weight: 322.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2cc(C)ccc12
Standard InChI: InChI=1S/C18H18N4O2/c1-12-5-6-13-14(7-8-20-15(13)10-12)18(24)21-11-17(23)22-9-3-4-16(22)19-2/h5-8,10,16H,3-4,9,11H2,1H3,(H,21,24)/t16-/m0/s1
Standard InChI Key: QCKHSJAFAMATFO-INIZCTEOSA-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: 322.37 | Molecular Weight (Monoisotopic): 322.1430 | AlogP: 2.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.66 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.21 | CX LogP: -0.79 | CX LogD: -0.79 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.88 | Np Likeness Score: -0.88 |
References
| 1. (2016) FAP inhibitors, |
Source
Source(1):