N-(4-((((1R,2R)-2-(5-Fluoro-2-methoxyphenyl)cyclopropyl)methyl)(propyl)amino)butyl)-4-(pyridin-2-yl)benzamide Hydrochloride

ID: ALA4475406

PubChem CID: 155537516

Max Phase: Preclinical

Molecular Formula: C30H37ClFN3O2

Molecular Weight: 489.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCN(CCCCNC(=O)c1ccc(-c2ccccn2)cc1)C[C@@H]1C[C@H]1c1cc(F)ccc1OC.Cl

Standard InChI:  InChI=1S/C30H36FN3O2.ClH/c1-3-17-34(21-24-19-26(24)27-20-25(31)13-14-29(27)36-2)18-7-6-16-33-30(35)23-11-9-22(10-12-23)28-8-4-5-15-32-28;/h4-5,8-15,20,24,26H,3,6-7,16-19,21H2,1-2H3,(H,33,35);1H/t24-,26+;/m0./s1

Standard InChI Key:  SSQQZDDUGAUYAE-ZFGDHOEWSA-N

Molfile:  

     RDKit          2D

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  2  3  1  6
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 27 32  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 489.64

Molecular Weight (Monoisotopic): 489.2792

AlogP: 5.92

#Rotatable Bonds: 13

Polar Surface Area: 54.46

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.36

CX LogP: 5.52

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.06

References

1. Tan L, Zhou Q, Yan W, Sun J, Kozikowski AP, Zhao S, Huang XP, Cheng J..  (2020)  Design and Synthesis of Bitopic 2-Phenylcyclopropylmethylamine (PCPMA) Derivatives as Selective Dopamine D3 Receptor Ligands.,  63  (9): [PMID:32282200] [10.1021/acs.jmedchem.9b01835]

Source

Source(1):

• Scientific Literature