ID: ALA5196102

Max Phase: Preclinical

Molecular Formula: C20H21ClFN3O

Molecular Weight: 373.86

Representations

Canonical SMILES:  Fc1cc(COC2CCN(Cc3cn4ccccc4n3)CC2)ccc1Cl

Standard InChI:  InChI=1S/C20H21ClFN3O/c21-18-5-4-15(11-19(18)22)14-26-17-6-9-24(10-7-17)12-16-13-25-8-2-1-3-20(25)23-16/h1-5,8,11,13,17H,6-7,9-10,12,14H2

Standard InChI Key:  DEGAULWTOQJMMN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 373.86

Molecular Weight (Monoisotopic): 373.1357

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 29.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.29

CX LogP: 3.21

CX LogD: 2.97

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.67

Np Likeness Score: -2.39

References

1. Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR..  (2022)  Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists.,  61  [PMID:35151866] [10.1016/j.bmcl.2022.128615]

2. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature