ID: ALA4215366

Max Phase: Preclinical

Molecular Formula: C15H8Cl3N3O

Molecular Weight: 352.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C15H8Cl3N3O/c16-10-3-1-9(2-4-10)15(22)14(8-19)21-20-13-6-11(17)5-12(18)7-13/h1-7,20H/b21-14+

Standard InChI Key:  AWWILUONMUIDFD-KGENOOAVSA-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: 352.61

Molecular Weight (Monoisotopic): 350.9733

AlogP: 4.82

#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: 5.47

CX Basic pKa:

CX LogP: 5.93

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.33

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