ID: ALA3398521

Max Phase: Preclinical

Molecular Formula: C21H26F3N5O4

Molecular Weight: 469.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](NC(=O)Nc1cccc(C(F)(F)F)c1)C(C)C

Standard InChI:  InChI=1S/C21H26F3N5O4/c1-12(2)17(28-20(32)26-14-7-5-6-13(8-14)21(22,23)24)18(30)27-16(19(31)33-4)9-15-10-29(3)11-25-15/h5-8,10-12,16-17H,9H2,1-4H3,(H,27,30)(H2,26,28,32)/t16-,17-/m0/s1

Standard InChI Key:  HLASQIMOEYSZCJ-IRXDYDNUSA-N

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

Properties

Molecular Weight: 469.46

Molecular Weight (Monoisotopic): 469.1937

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 114.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.54

CX Basic pKa: 6.14

CX LogP: 2.31

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -1.07

References

1. Daka P, Liu A, Karunaratne C, Csatary E, Williams C, Xiao H, Lin J, Xu Z, Page RC, Wang H..  (2015)  Design, synthesis and evaluation of XZH-5 analogues as STAT3 inhibitors.,  23  (6): [PMID:25698618] [10.1016/j.bmc.2015.01.025]

Source

Source(1):

• Scientific Literature