N-((3S,4S)-4-(3,4-Difluorophenyl)piperidin-3-yl)-2-fluoro-4-(1-methyl-1H-pyrazol-5-yl)benzamide Hydrochloride

ID: ALA4556790

Chembl Id: CHEMBL4556790

PubChem CID: 155557232

Max Phase: Preclinical

Molecular Formula: C22H22ClF3N4O

Molecular Weight: 414.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1

Standard InChI:  InChI=1S/C22H21F3N4O.ClH/c1-29-21(7-9-27-29)14-2-4-16(18(24)11-14)22(30)28-20-12-26-8-6-15(20)13-3-5-17(23)19(25)10-13;/h2-5,7,9-11,15,20,26H,6,8,12H2,1H3,(H,28,30);1H/t15-,20+;/m0./s1

Standard InChI Key:  WHVFOLXIIVBJTJ-ICCPGPOKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.43

Molecular Weight (Monoisotopic): 414.1667

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.21

CX Basic pKa: 9.20

CX LogP: 3.07

CX LogD: 1.28

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -1.37

References

1. Weng Q, Che J, Zhang Z, Zheng J, Zhan W, Lin S, Tian T, Wang J, Gai R, Hu Y, Yang B, He Q, Dong X..  (2019)  Phenotypic Screening-Based Identification of 3,4-Disubstituted Piperidine Derivatives as Macrophage M2 Polarization Modulators: An Opportunity for Treating Multiple Sclerosis.,  62  (7): [PMID:30856328] [10.1021/acs.jmedchem.8b01635]

2. Che J, Dai X, Gao J, Sheng H, Zhan W, Lu Y, Li D, Gao Z, Jin Z, Chen B, Luo P, Yang B, Hu Y, He Q, Weng Q, Dong X..  (2021)  Discovery of N-((3S,4S)-4-(3,4-Difluorophenyl)piperidin-3-yl)-2-fluoro-4-(1-methyl-1H-pyrazol-5-yl)benzamide (Hu7691), a Potent and Selective Akt Inhibitor That Enables Decrease of Cutaneous Toxicity.,  64  (16.0): [PMID:34375113] [10.1021/acs.jmedchem.1c00815]

Source

Source(1):

• Scientific Literature