ID: ALA1945780

Max Phase: Preclinical

Molecular Formula: C16H19Cl2NO2

Molecular Weight: 328.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C

Standard InChI:  InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10-,11+,14+,15-/m0/s1

Standard InChI Key:  AMIHUYQKNJHXPT-DRABBMOASA-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: 328.24

Molecular Weight (Monoisotopic): 327.0793

AlogP: 3.73

#Rotatable Bonds: 2

Polar Surface Area: 29.54

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.06

CX LogP: 3.72

CX LogD: 2.05

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: 0.20

References

1. Mavel S, Mincheva Z, Méheux N, Carcenac Y, Guilloteau D, Abarbri M, Emond P..  (2012)  QSAR study and synthesis of new phenyltropanes as ligands of the dopamine transporter (DAT).,  20  (4): [PMID:22300887] [10.1016/j.bmc.2012.01.014]

2. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature