ID: ALA4218696

Max Phase: Preclinical

Molecular Formula: C20H18Cl2N4O2

Molecular Weight: 417.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(CN2CCOCC2)cc1

Standard InChI:  InChI=1S/C20H18Cl2N4O2/c21-16-9-17(22)11-18(10-16)24-25-19(12-23)20(27)15-3-1-14(2-4-15)13-26-5-7-28-8-6-26/h1-4,9-11,24H,5-8,13H2/b25-19+

Standard InChI Key:  AVXLUYABLPASRJ-NCELDCMTSA-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: 417.30

Molecular Weight (Monoisotopic): 416.0807

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 77.72

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.28

CX Basic pKa: 6.09

CX LogP: 4.16

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -1.61

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