(2R)-4-[5,5-dimethyl-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: ALA536765

Chembl Id: CHEMBL536765

PubChem CID: 24777686

Max Phase: Preclinical

Molecular Formula: C18H20ClF6N5O

Molecular Weight: 435.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl

Standard InChI:  InChI=1S/C18H19F6N5O.ClH/c1-17(2)8-28(7-14-26-27-16(29(14)17)18(22,23)24)15(30)5-10(25)3-9-4-12(20)13(21)6-11(9)19;/h4,6,10H,3,5,7-8,25H2,1-2H3;1H/t10-;/m1./s1

Standard InChI Key:  XACMNTAHNROASM-HNCPQSOCSA-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: 435.37

Molecular Weight (Monoisotopic): 435.1494

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 77.04

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.78

CX LogP: 1.95

CX LogD: 0.56

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.03

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