ID: ALA4215769

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O

Molecular Weight: 339.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C19H18ClN3O/c1-19(2,3)14-9-7-13(8-10-14)18(24)17(12-21)23-22-16-6-4-5-15(20)11-16/h4-11,22H,1-3H3/b23-17+

Standard InChI Key:  UNNPPPNJKLITOY-HAVVHWLPSA-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: 339.83

Molecular Weight (Monoisotopic): 339.1138

AlogP: 4.81

#Rotatable Bonds: 4

Polar Surface Area: 65.25

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.92

CX Basic pKa:

CX LogP: 6.27

CX LogD: 4.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.54

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