ID: ALA4216385

Max Phase: Preclinical

Molecular Formula: C19H16Cl3N3O

Molecular Weight: 408.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H16Cl3N3O/c1-19(2,3)12-6-4-11(5-7-12)18(26)16(10-23)25-24-13-8-14(20)17(22)15(21)9-13/h4-9,24H,1-3H3/b25-16+

Standard InChI Key:  ZGLGANBSTZWTSE-PCLIKHOPSA-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: 408.72

Molecular Weight (Monoisotopic): 407.0359

AlogP: 6.12

#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: 5.48

CX Basic pKa:

CX LogP: 7.48

CX LogD: 5.95

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.29

Np Likeness Score: -1.21

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