ID: ALA4079093

Max Phase: Preclinical

Molecular Formula: C27H30Cl3N3O2

Molecular Weight: 498.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)Oc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C27H29Cl2N3O2.ClH/c28-24-9-6-10-25(26(24)29)32-19-17-31(18-20-32)16-5-4-15-30-27(33)34-23-13-11-22(12-14-23)21-7-2-1-3-8-21;/h1-3,6-14H,4-5,15-20H2,(H,30,33);1H

Standard InChI Key:  FFOFVBVSVNPYLB-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: 498.45

Molecular Weight (Monoisotopic): 497.1637

AlogP: 6.35

#Rotatable Bonds: 8

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.33

CX LogP: 6.66

CX LogD: 6.39

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -1.21

References

1. De Simone A, Russo D, Ruda GF, Micoli A, Ferraro M, Di Martino RM, Ottonello G, Summa M, Armirotti A, Bandiera T, Cavalli A, Bottegoni G..  (2017)  Design, Synthesis, Structure-Activity Relationship Studies, and Three-Dimensional Quantitative Structure-Activity Relationship (3D-QSAR) Modeling of a Series of O-Biphenyl Carbamates as Dual Modulators of Dopamine D3 Receptor and Fatty Acid Amide Hydrolase.,  60  (6): [PMID:28182408] [10.1021/acs.jmedchem.6b01578]

Source

Source(1):

• Scientific Literature