ID: ALA4170483

Max Phase: Preclinical

Molecular Formula: C20H14Cl2N2O

Molecular Weight: 369.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1nc(-c2ccc(C)cc2)cc(-c2ccc(Cl)cc2Cl)c1C#N

Standard InChI:  InChI=1S/C20H14Cl2N2O/c1-12-3-5-13(6-4-12)19-10-16(17(11-23)20(24-19)25-2)15-8-7-14(21)9-18(15)22/h3-10H,1-2H3

Standard InChI Key:  SLRMNIHCMRJBAJ-UHFFFAOYSA-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: 369.25

Molecular Weight (Monoisotopic): 368.0483

AlogP: 5.91

#Rotatable Bonds: 3

Polar Surface Area: 45.91

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.03

CX LogP: 6.45

CX LogD: 6.45

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -1.50

References

1. Soliman EA, Panda SS, Aziz MN, Shalaby EM, Mishriky N, Asaad FM, Girgis AS..  (2017)  Synthesis, molecular modeling studies and bronchodilation properties of nicotinonitrile containing-compounds.,  138  [PMID:28753516] [10.1016/j.ejmech.2017.07.025]

Source

Source(1):

• Scientific Literature