ID: ALA3398512

Max Phase: Preclinical

Molecular Formula: C21H23F6N5O4

Molecular Weight: 523.43

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H23F6N5O4/c1-10(2)16(17(33)30-15(18(34)35)7-14-8-32(3)9-28-14)31-19(36)29-13-5-11(20(22,23)24)4-12(6-13)21(25,26)27/h4-6,8-10,15-16H,7H2,1-3H3,(H,30,33)(H,34,35)(H2,29,31,36)/t15-,16-/m0/s1

Standard InChI Key:  VHEVYTJWDOQVAE-HOTGVXAUSA-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: 523.43

Molecular Weight (Monoisotopic): 523.1654

AlogP: 3.42

#Rotatable Bonds: 8

Polar Surface Area: 125.35

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.48

CX Basic pKa: 6.16

CX LogP: 1.76

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.83

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