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ID: ALA456419
Max Phase: Preclinical
Molecular Formula: C14H23FN4O3S
Molecular Weight: 346.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(NCC(=O)N2C[C@H](F)C[C@@H]2C#N)CCN(S(C)(=O)=O)CC1
Standard InChI: InChI=1S/C14H23FN4O3S/c1-14(3-5-18(6-4-14)23(2,21)22)17-9-13(20)19-10-11(15)7-12(19)8-16/h11-12,17H,3-7,9-10H2,1-2H3/t11-,12-/m1/s1
Standard InChI Key: ZPUILNOHDOBYOB-VXGBXAGGSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Dipeptidyl peptidase VIII 2139 Activities
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Dipeptidyl peptidase IX 1624 Activities
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Associated Targets(non-human)
Dipeptidyl peptidase IV 76 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: 346.43 | Molecular Weight (Monoisotopic): 346.1475 | AlogP: -0.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.51 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.04 | CX LogP: -2.15 | CX LogD: -3.79 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.69 |
References
| 1. Havale SH, Pal M.. (2009) Medicinal chemistry approaches to the inhibition of dipeptidyl peptidase-4 for the treatment of type 2 diabetes., 17 (5): [PMID:19217790] [10.1016/j.bmc.2009.01.061] |
Source
Source(1):