ID: ALA3398519

Max Phase: Preclinical

Molecular Formula: C23H27F6N5O4

Molecular Weight: 551.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@@H](NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)(C)C

Standard InChI:  InChI=1S/C23H27F6N5O4/c1-21(2,3)17(18(35)32-16(19(36)38-5)9-15-10-34(4)11-30-15)33-20(37)31-14-7-12(22(24,25)26)6-13(8-14)23(27,28)29/h6-8,10-11,16-17H,9H2,1-5H3,(H,32,35)(H2,31,33,37)/t16-,17+/m0/s1

Standard InChI Key:  DCYGSPZDKFBZBJ-DLBZAZTESA-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: 551.49

Molecular Weight (Monoisotopic): 551.1967

AlogP: 3.89

#Rotatable Bonds: 7

Polar Surface Area: 114.35

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.39

CX Basic pKa: 6.14

CX LogP: 3.57

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -0.55

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