ID: ALA3398514

Max Phase: Preclinical

Molecular Formula: C26H25F6N5O4

Molecular Weight: 585.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C26H25F6N5O4/c1-37-13-19(33-14-37)12-21(23(39)41-2)35-22(38)20(8-15-6-4-3-5-7-15)36-24(40)34-18-10-16(25(27,28)29)9-17(11-18)26(30,31)32/h3-7,9-11,13-14,20-21H,8,12H2,1-2H3,(H,35,38)(H2,34,36,40)/t20-,21-/m0/s1

Standard InChI Key:  POEMMMZOVHRYQQ-SFTDATJTSA-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: 585.51

Molecular Weight (Monoisotopic): 585.1811

AlogP: 4.09

#Rotatable Bonds: 9

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: 10.43

CX Basic pKa: 6.14

CX LogP: 3.96

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -0.81

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