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ID: ALA2069830
Max Phase: Preclinical
Molecular Formula: C20H20F5N3O
Molecular Weight: 413.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CC(=O)N1CCN(c2ccc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
Standard InChI: InChI=1S/C20H20F5N3O/c21-13-1-2-19(18(25)9-13)27-3-5-28(6-4-27)20(29)10-14(26)7-12-8-16(23)17(24)11-15(12)22/h1-2,8-9,11,14H,3-7,10,26H2/t14-/m1/s1
Standard InChI Key: HSDLUAXHXJBERN-CQSZACIVSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Dipeptidyl peptidase IX 1624 Activities
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Cytochrome P450 3A4 53859 Activities
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Associated Targets(non-human)
Dipeptidyl peptidase IV 76 Activities
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Mus musculus 284745 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: 413.39 | Molecular Weight (Monoisotopic): 413.1527 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.78 | CX LogP: 3.25 | CX LogD: 1.86 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.38 |
References
| 1. Kim HJ, Kwak WY, Min JP, Sung SY, Kim HD, Kim MK, Kim HS, Park KJ, Son MH, Kim SH, Lee BJ.. (2012) Dipeptidyl peptidase-4 inhibitor with β-amino amide scaffold: synthesis, SAR and biological evaluation., 22 (17): [PMID:22850208] [10.1016/j.bmcl.2012.07.019] |
Source
Source(1):