ID: ALA4214692

Max Phase: Preclinical

Molecular Formula: C19H11Cl2N3O

Molecular Weight: 368.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C19H11Cl2N3O/c20-15-8-16(21)10-17(9-15)23-24-18(11-22)19(25)14-6-5-12-3-1-2-4-13(12)7-14/h1-10,23H/b24-18+

Standard InChI Key:  QENPVUGBQJDCQM-HKOYGPOVSA-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: 368.22

Molecular Weight (Monoisotopic): 367.0279

AlogP: 5.32

#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: 5.46

CX Basic pKa:

CX LogP: 6.32

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -1.14

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