ID: ALA2021541
Chembl Id: CHEMBL2021541
PubChem CID: 70689716
Max Phase: Preclinical
Molecular Formula: C19H20ClF6N3O
Molecular Weight: 419.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H]1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2ccc(C(F)(F)F)n21.Cl
Standard InChI: InChI=1S/C19H19F6N3O.ClH/c1-10-8-27(9-13-2-3-17(28(10)13)19(23,24)25)18(29)6-12(26)4-11-5-15(21)16(22)7-14(11)20;/h2-3,5,7,10,12H,4,6,8-9,26H2,1H3;1H/t10-,12+;/m0./s1
Standard InChI Key: DGUSPDGFELZGSG-XOZOLZJESA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 419.37 | Molecular Weight (Monoisotopic): 419.1432 | AlogP: 3.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 51.26 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.78 | CX LogP: 3.22 | CX LogD: 1.83 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.02 |
| 1. Kim D, Kowalchick JE, Brockunier LL, Parmee ER, Eiermann GJ, Fisher MH, He H, Leiting B, Lyons K, Scapin G, Patel SB, Petrov A, Pryor KD, Roy RS, Wu JK, Zhang X, Wyvratt MJ, Zhang BB, Zhu L, Thornberry NA, Weber AE.. (2008) Discovery of potent and selective dipeptidyl peptidase IV inhibitors derived from beta-aminoamides bearing subsituted triazolopiperazines., 51 (3): [PMID:18201067] [10.1021/jm070330v] |
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