N-(3-Chloro-4-methoxyphenyl)-2-((3S,5R)-3,5-dimethyl-1-piperazinyl)-5-fluoro-4-pyrimidinamine

ID: ALA4446667

Chembl Id: CHEMBL4446667

PubChem CID: 155518808

Max Phase: Preclinical

Molecular Formula: C17H21ClFN5O

Molecular Weight: 365.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)cc1Cl

Standard InChI:  InChI=1S/C17H21ClFN5O/c1-10-8-24(9-11(2)21-10)17-20-7-14(19)16(23-17)22-12-4-5-15(25-3)13(18)6-12/h4-7,10-11,21H,8-9H2,1-3H3,(H,20,22,23)/t10-,11+

Standard InChI Key:  BPWKTWGLXFWEGW-PHIMTYICSA-N

Alternative Forms

1. Parent:

   

   ALA4446667

   ---

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: 365.84

Molecular Weight (Monoisotopic): 365.1419

AlogP: 3.21

#Rotatable Bonds: 4

Polar Surface Area: 62.31

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 3.76

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: -1.38

References

1. Guo W, Xing Y, Zhang Q, Xie J, Huang D, Gu H, He P, Zhou M, Xu S, Pang X, Liu M, Yi Z, Chen Y..  (2020)  Synthesis and Biological Evaluation of B-Cell Lymphoma 6 Inhibitors of N-Phenyl-4-pyrimidinamine Derivatives Bearing Potent Activities against Tumor Growth.,  63  (2): [PMID:31895575] [10.1021/acs.jmedchem.9b01618]

2. Ai Y, Hwang L, MacKerell AD, Melnick A, Xue F..  (2021)  Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond.,  64  (8.0): [PMID:33844535] [10.1021/acs.jmedchem.0c01686]

Source

Source(1):

• Scientific Literature