ID: ALA3398513

Max Phase: Preclinical

Molecular Formula: C19H19F6N5O4

Molecular Weight: 495.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  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/C19H19F6N5O4/c1-9(15(31)29-14(16(32)33)6-13-7-30(2)8-26-13)27-17(34)28-12-4-10(18(20,21)22)3-11(5-12)19(23,24)25/h3-5,7-9,14H,6H2,1-2H3,(H,29,31)(H,32,33)(H2,27,28,34)/t9-,14-/m0/s1

Standard InChI Key:  BYTXMBLJUSKGNO-XPTSAGLGSA-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: 495.38

Molecular Weight (Monoisotopic): 495.1341

AlogP: 2.78

#Rotatable Bonds: 7

Polar Surface Area: 125.35

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.34

CX Basic pKa: 6.16

CX LogP: 0.86

CX LogD: -0.34

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.94

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