6-(1,3-benzothiazol-6-yl)-2-methyl-N-{(1S)-1-[3-(methyloxy)phenyl]ethyl}pyrimidin-4-amine

ID: ALA3729661

Chembl Id: CHEMBL3729661

PubChem CID: 127024172

Max Phase: Preclinical

Molecular Formula: C21H20N4OS

Molecular Weight: 376.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc([C@H](C)Nc2cc(-c3ccc4ncsc4c3)nc(C)n2)c1

Standard InChI:  InChI=1S/C21H20N4OS/c1-13(15-5-4-6-17(9-15)26-3)23-21-11-19(24-14(2)25-21)16-7-8-18-20(10-16)27-12-22-18/h4-13H,1-3H3,(H,23,24,25)/t13-/m0/s1

Standard InChI Key:  SSKFIINRDHEJHI-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA3729661

   ---

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: 376.49

Molecular Weight (Monoisotopic): 376.1358

AlogP: 5.24

#Rotatable Bonds: 5

Polar Surface Area: 59.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.80

CX LogP: 4.79

CX LogD: 4.77

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.70

References

1.  (2014)  Inhibitors of inducible form of 6-phosphofructose-2-kinase, 

2. Wang Y, Qu C, Liu T, Wang C..  (2020)  PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships.,  203  [PMID:32679452] [10.1016/j.ejmech.2020.112612]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data