(2R)-4-[(5R)-5-methyl-3-(trifluoromethyl)-5,6-dihydro[[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-amine hydrochloride

ID: ALA2021529

Chembl Id: CHEMBL2021529

PubChem CID: 70681315

Max Phase: Preclinical

Molecular Formula: C19H20ClF6N3O

Molecular Weight: 419.37

Molecule Type: Small molecule

Names and Identifiers

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-;/m1./s1

Standard InChI Key:  DGUSPDGFELZGSG-MHDYBILJSA-N

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

Calculated Properties

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

References

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]

Source

Source(1):

• Scientific Literature