ID: ALA4217870

Max Phase: Preclinical

Molecular Formula: C16H8Cl2F3N3O2

Molecular Weight: 402.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C16H8Cl2F3N3O2/c17-10-5-11(18)7-12(6-10)23-24-14(8-22)15(25)9-1-3-13(4-2-9)26-16(19,20)21/h1-7,23H/b24-14+

Standard InChI Key:  SGOVYSWTTYFBJH-ZVHZXABRSA-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: 402.16

Molecular Weight (Monoisotopic): 400.9946

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 74.48

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.48

CX Basic pKa:

CX LogP: 6.76

CX LogD: 5.23

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -1.38

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