ID: ALA4207208

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N3O3

Molecular Weight: 378.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1OC

Standard InChI:  InChI=1S/C17H13Cl2N3O3/c1-24-15-4-3-10(5-16(15)25-2)17(23)14(9-20)22-21-13-7-11(18)6-12(19)8-13/h3-8,21H,1-2H3/b22-14+

Standard InChI Key:  SKUVCXDKVRMNKF-HYARGMPZSA-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: 378.21

Molecular Weight (Monoisotopic): 377.0334

AlogP: 4.18

#Rotatable Bonds: 6

Polar Surface Area: 83.71

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.46

CX Basic pKa:

CX LogP: 5.01

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -1.07

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