ID: ALA3398515

Max Phase: Preclinical

Molecular Formula: C28H26F6N6O4

Molecular Weight: 624.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1cn(C)cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C28H26F6N6O4/c1-40-13-19(36-14-40)11-23(25(42)44-2)38-24(41)22(7-15-12-35-21-6-4-3-5-20(15)21)39-26(43)37-18-9-16(27(29,30)31)8-17(10-18)28(32,33)34/h3-6,8-10,12-14,22-23,35H,7,11H2,1-2H3,(H,38,41)(H2,37,39,43)/t22-,23-/m0/s1

Standard InChI Key:  ZOSYDPHFPHTSPY-GOTSBHOMSA-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: 624.54

Molecular Weight (Monoisotopic): 624.1920

AlogP: 4.57

#Rotatable Bonds: 9

Polar Surface Area: 130.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.54

CX Basic pKa: 6.14

CX LogP: 4.06

CX LogD: 4.04

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: -0.75

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