ID: ALA4217436

Max Phase: Preclinical

Molecular Formula: C20H17ClF3N3O

Molecular Weight: 407.82

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C20H17ClF3N3O/c1-19(2,3)13-6-4-12(5-7-13)18(28)17(11-25)27-26-16-9-14(20(22,23)24)8-15(21)10-16/h4-10,26H,1-3H3/b27-17+

Standard InChI Key:  WXBRCDRBPHNBQB-WPWMEQJKSA-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: 407.82

Molecular Weight (Monoisotopic): 407.1012

AlogP: 5.83

#Rotatable Bonds: 4

Polar Surface Area: 65.25

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.51

CX Basic pKa:

CX LogP: 7.15

CX LogD: 5.63

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.50

References

1. Liu Z, Zhu Y, Chen H, Wang P, Mei FC, Ye N, Cheng X, Zhou J..  (2017)  Structure-activity relationships of 2-substituted phenyl-N-phenyl-2-oxoacetohydrazonoyl cyanides as novel antagonists of exchange proteins directly activated by cAMP (EPACs).,  27  (23): [PMID:29100797] [10.1016/j.bmcl.2017.10.056]

Source

Source(1):

• Scientific Literature