ID: ALA1946713

Max Phase: Preclinical

Molecular Formula: C18H16N4

Molecular Weight: 288.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(N2CCN(c3ccc(C#N)cc3)CC2)cc1

Standard InChI:  InChI=1S/C18H16N4/c19-13-15-1-5-17(6-2-15)21-9-11-22(12-10-21)18-7-3-16(14-20)4-8-18/h1-8H,9-12H2

Standard InChI Key:  RLQAJUVIPVAGHR-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: 288.35

Molecular Weight (Monoisotopic): 288.1375

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 54.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.93

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -1.09

References

1. Forge D, Cappoen D, Laurent J, Stanicki D, Mayence A, Huang TL, Verschaeve L, Huygen K, Vanden Eynde JJ..  (2012)  1,4-diarylpiperazines and analogs as anti-tubercular agents: synthesis and biological evaluation.,  49  [PMID:22301215] [10.1016/j.ejmech.2011.12.035]

2. Vanden Eynde JJ, Mayence A, Johnson MT, Huang TL, Collins MS, Rebholz S, Walzer PD, Cushion MT, Donkor IO.  (2005)  Antitumor and Anti-Pneumocystis Carinii Activities of Novel Bisbenzamidines,  14  (3): [10.1007/s00044-005-0130-2]

Source

Source(1):

• Scientific Literature