Rac-4-(Dimethylamino)-N-(4-(3-(3-hydroxyphenyl)pyrrolidin-1-yl)butyl)-benzamide

ID: ALA4226226

Chembl Id: CHEMBL4226226

PubChem CID: 145968810

Max Phase: Preclinical

Molecular Formula: C23H31N3O2

Molecular Weight: 381.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C(=O)NCCCCN2CCC(c3cccc(O)c3)C2)cc1

Standard InChI:  InChI=1S/C23H31N3O2/c1-25(2)21-10-8-18(9-11-21)23(28)24-13-3-4-14-26-15-12-20(17-26)19-6-5-7-22(27)16-19/h5-11,16,20,27H,3-4,12-15,17H2,1-2H3,(H,24,28)

Standard InChI Key:  UVSNDTNJIHHUPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226226

   ---

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

Calculated Properties

Molecular Weight: 381.52

Molecular Weight (Monoisotopic): 381.2416

AlogP: 3.46

#Rotatable Bonds: 8

Polar Surface Area: 55.81

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.14

CX Basic pKa: 9.25

CX LogP: 2.98

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.06

References

1. Omran A, Eslamimehr S, Crider AM, Neumann WL..  (2018)  Synthesis of 3-(3-hydroxyphenyl)pyrrolidine dopamine D3 receptor ligands with extended functionality for probing the secondary binding pocket.,  28  (10): [PMID:29631959] [10.1016/j.bmcl.2018.03.084]

2. Omran A, Eslamimehr S, Crider AM, Neumann WL..  (2018)  Synthesis of 3-(3-hydroxyphenyl)pyrrolidine dopamine D3 receptor ligands with extended functionality for probing the secondary binding pocket.,  28  (10): [PMID:29631959] [10.1016/j.bmcl.2018.03.084]

3. Omran A, Eslamimehr S, Crider AM, Neumann WL..  (2018)  Synthesis of 3-(3-hydroxyphenyl)pyrrolidine dopamine D3 receptor ligands with extended functionality for probing the secondary binding pocket.,  28  (10): [PMID:29631959] [10.1016/j.bmcl.2018.03.084]

Source

Source(1):

• Scientific Literature