ID: ALA3088207

Max Phase: Preclinical

Molecular Formula: C16H10N2

Molecular Weight: 230.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(/C=C/c2ccc(C#N)cc2)cc1

Standard InChI:  InChI=1S/C16H10N2/c17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-18)10-6-14/h1-10H/b2-1+

Standard InChI Key:  RNIZPDIBRXCMRD-OWOJBTEDSA-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: 230.27

Molecular Weight (Monoisotopic): 230.0844

AlogP: 3.60

#Rotatable Bonds: 2

Polar Surface Area: 47.58

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.49

References

1. Garcia GX, Larsen SW, Pye C, Galbreath M, Isovitsch R, Fradinger EA..  (2013)  The functional group on (E)-4,4'-disubstituted stilbenes influences toxicity and antioxidative activity in differentiated PC-12 cells.,  23  (23): [PMID:24135726] [10.1016/j.bmcl.2013.09.073]

2. Kyei-Baffour K, Mohammad H, Seleem MN, Dai M..  (2019)  Second-generation aryl isonitrile compounds targeting multidrug-resistant Staphylococcus aureus.,  27  (9): [PMID:30926310] [10.1016/j.bmc.2019.03.034]

Source

Source(1):

• Scientific Literature