4-(4-Bromo-1-methyl-1H-pyrazol-5-yl)-N-((3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl)-2,5-difluorobenzamide Hydrochloride

ID: ALA4873815

Chembl Id: CHEMBL4873815

PubChem CID: 164624412

Max Phase: Preclinical

Molecular Formula: C22H20BrClF4N4O

Molecular Weight: 511.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cn1ncc(Br)c1-c1cc(F)c(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1F

Standard InChI:  InChI=1S/C22H19BrF4N4O.ClH/c1-31-21(15(23)9-29-31)13-7-18(26)14(8-17(13)25)22(32)30-20-10-28-5-4-12(20)11-2-3-16(24)19(27)6-11;/h2-3,6-9,12,20,28H,4-5,10H2,1H3,(H,30,32);1H/t12-,20+;/m0./s1

Standard InChI Key:  QKEQHWMPHQVUQR-XVHUJMMASA-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: 511.32

Molecular Weight (Monoisotopic): 510.0678

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.65

CX Basic pKa: 9.20

CX LogP: 3.98

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.13

References

1. 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