6-bromo-N-[4-[[2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-fluoro-pyrimidin-4-yl]amino]phenyl]pyridine-2-carboxamide

ID: ALA5204980

Chembl Id: CHEMBL5204980

PubChem CID: 168296180

Max Phase: Preclinical

Molecular Formula: C22H23BrFN7O

Molecular Weight: 500.38

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2ncc(F)c(Nc3ccc(NC(=O)c4cccc(Br)n4)cc3)n2)C[C@H](C)N1

Standard InChI:  InChI=1S/C22H23BrFN7O/c1-13-11-31(12-14(2)26-13)22-25-10-17(24)20(30-22)27-15-6-8-16(9-7-15)28-21(32)18-4-3-5-19(23)29-18/h3-10,13-14,26H,11-12H2,1-2H3,(H,28,32)(H,25,27,30)/t13-,14+

Standard InChI Key:  YJGYJPZYSQTACG-OKILXGFUSA-N

Alternative Forms

1. Parent:

   

   ALA5204980

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 500.38

Molecular Weight (Monoisotopic): 499.1131

AlogP: 3.96

#Rotatable Bonds: 5

Polar Surface Area: 95.07

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.88

CX LogP: 4.55

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.52

References

1. Gu H, He J, Li Y, Mi D, Guan T, Guo W, Liu B, Chen Y..  (2022)  B-cell Lymphoma 6 Inhibitors: Current Advances and Prospects of Drug Development for Diffuse Large B-cell Lymphomas.,  65  (23.0): [PMID:36441945] [10.1021/acs.jmedchem.2c01433]

Source

Source(1):

• Scientific Literature