ID: ALA4098322

Max Phase: Preclinical

Molecular Formula: C13H20N4S

Molecular Weight: 264.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H]1CNC(=N)N1CCc1cccnc1

Standard InChI:  InChI=1S/C13H20N4S/c1-18-8-5-12-10-16-13(14)17(12)7-4-11-3-2-6-15-9-11/h2-3,6,9,12H,4-5,7-8,10H2,1H3,(H2,14,16)/t12-/m0/s1

Standard InChI Key:  NZWDXCAJFVMGQK-LBPRGKRZSA-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: 264.40

Molecular Weight (Monoisotopic): 264.1409

AlogP: 1.59

#Rotatable Bonds: 6

Polar Surface Area: 52.01

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 12.02

CX LogP: 1.27

CX LogD: -1.14

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.82

Np Likeness Score: -0.61

References

1. Wu J, Cippitelli A, Zhang Y, Debevec G, Schoch J, Ozawa A, Yu Y, Liu H, Chen W, Houghten RA, Welmaker GS, Giulianotti MA, Toll L..  (2017)  Highly Selective and Potent α4β2 nAChR Antagonist Inhibits Nicotine Self-Administration and Reinstatement in Rats.,  60  (24): [PMID:29178785] [10.1021/acs.jmedchem.7b01250]

Source

Source(1):

• Scientific Literature