ID: ALA1632558

Max Phase: Preclinical

Molecular Formula: C18H20N2

Molecular Weight: 264.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=N\c1ccc(C)cc1)/C(C)=N/c1ccc(C)cc1

Standard InChI:  InChI=1S/C18H20N2/c1-13-5-9-17(10-6-13)19-15(3)16(4)20-18-11-7-14(2)8-12-18/h5-12H,1-4H3/b19-15+,20-16+

Standard InChI Key:  FHELVLYESJUGRR-MXWIWYRXSA-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: 264.37

Molecular Weight (Monoisotopic): 264.1626

AlogP: 5.19

#Rotatable Bonds: 3

Polar Surface Area: 24.72

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.71

CX LogP: 5.75

CX LogD: 5.74

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.39

References

1. Alvarez G, Aguirre-López B, Varela J, Cabrera M, Merlino A, López GV, Lavaggi ML, Porcal W, Di Maio R, González M, Cerecetto H, Cabrera N, Pérez-Montfort R, de Gómez-Puyou MT, Gómez-Puyou A..  (2010)  Massive screening yields novel and selective Trypanosoma cruzi triosephosphate isomerase dimer-interface-irreversible inhibitors with anti-trypanosomal activity.,  45  (12): [PMID:20889239] [10.1016/j.ejmech.2010.09.034]

Source

Source(1):

• Scientific Literature