ID: ALA4217273

Max Phase: Preclinical

Molecular Formula: C18H10Cl2N4O

Molecular Weight: 369.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)c1ccc2ncccc2c1

Standard InChI:  InChI=1S/C18H10Cl2N4O/c19-13-7-14(20)9-15(8-13)23-24-17(10-21)18(25)12-3-4-16-11(6-12)2-1-5-22-16/h1-9,23H/b24-17+

Standard InChI Key:  MWFTZTQORLSDMP-JJIBRWJFSA-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: 369.21

Molecular Weight (Monoisotopic): 368.0232

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 78.14

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.48

CX Basic pKa: 3.94

CX LogP: 5.32

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.49

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