(2R)-4-[(8S)-8-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: ALA557542

Chembl Id: CHEMBL557542

PubChem CID: 24777691

Max Phase: Preclinical

Molecular Formula: C17H18ClF6N5O

Molecular Weight: 421.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl

Standard InChI:  InChI=1S/C17H17F6N5O.ClH/c1-8-15-25-26-16(17(21,22)23)28(15)3-2-27(8)14(29)6-10(24)4-9-5-12(19)13(20)7-11(9)18;/h5,7-8,10H,2-4,6,24H2,1H3;1H/t8-,10+;/m0./s1

Standard InChI Key:  QYXSQTCNDFEYSX-KXNXZCPBSA-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: 421.34

Molecular Weight (Monoisotopic): 421.1337

AlogP: 2.58

#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: 1.83

CX LogD: 0.43

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.18

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