ID: ALA4203532

Max Phase: Preclinical

Molecular Formula: C21H19Cl2N3O

Molecular Weight: 400.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc(C2CCCCC2)cc1

Standard InChI:  InChI=1S/C21H19Cl2N3O/c22-17-10-18(23)12-19(11-17)25-26-20(13-24)21(27)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h6-12,14,25H,1-5H2/b26-20+

Standard InChI Key:  FYBZCOOGKVHYFG-LHLOQNFPSA-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: 400.31

Molecular Weight (Monoisotopic): 399.0905

AlogP: 6.22

#Rotatable Bonds: 5

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: 7.44

CX LogD: 5.91

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.37

Np Likeness Score: -1.00

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