ID: ALA4060376

Max Phase: Preclinical

Molecular Formula: C18H19Cl2N3O

Molecular Weight: 364.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)nc1Cl

Standard InChI:  InChI=1S/C18H19Cl2N3O/c19-16-7-6-15(17(20)22-16)18(24)21-14-8-10-23(11-9-14)12-13-4-2-1-3-5-13/h1-7,14H,8-12H2,(H,21,24)

Standard InChI Key:  FGUUNZVMTXKKDT-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: 364.28

Molecular Weight (Monoisotopic): 363.0905

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.70

CX Basic pKa: 8.46

CX LogP: 3.23

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -1.64

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]

Source

Source(1):

• Scientific Literature