ID: ALA4091169

Max Phase: Preclinical

Molecular Formula: C19H22Cl2N2

Molecular Weight: 349.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(CNC2CCN(Cc3ccccc3)CC2)c(Cl)c1

Standard InChI:  InChI=1S/C19H22Cl2N2/c20-17-7-6-16(19(21)12-17)13-22-18-8-10-23(11-9-18)14-15-4-2-1-3-5-15/h1-7,12,18,22H,8-11,13-14H2

Standard InChI Key:  SNVYJMWDDMTGPN-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: 349.30

Molecular Weight (Monoisotopic): 348.1160

AlogP: 4.75

#Rotatable Bonds: 5

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.02

CX LogP: 4.49

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.53

References

1. Jørgensen L, Al-Khawaja A, Kickinger S, Vogensen SB, Skovgaard-Petersen J, Rosenthal E, Borkar N, Löffler R, Madsen KK, Bräuner-Osborne H, Schousboe A, Ecker GF, Wellendorph P, Clausen RP..  (2017)  Structure-Activity Relationship, Pharmacological Characterization, and Molecular Modeling of Noncompetitive Inhibitors of the Betaine/γ-Aminobutyric Acid Transporter 1 (BGT1).,  60  (21): [PMID:28991462] [10.1021/acs.jmedchem.7b00924]

2. Sharma P, Tripathi A, Tripathi PN, Prajapati SK, Seth A, Tripathi MK, Srivastava P, Tiwari V, Krishnamurthy S, Shrivastava SK..  (2019)  Design and development of multitarget-directed N-Benzylpiperidine analogs as potential candidates for the treatment of Alzheimer's disease.,  167  [PMID:30784883] [10.1016/j.ejmech.2019.02.030]

Source

Source(1):

• Scientific Literature