ID: ALA5204764

Max Phase: Preclinical

Molecular Formula: C21H23ClF2N2O2

Molecular Weight: 408.88

Representations

Canonical SMILES:  Cc1c(Cl)cccc1NC(=O)CN1CCC(OCc2ccc(F)c(F)c2)CC1

Standard InChI:  InChI=1S/C21H23ClF2N2O2/c1-14-17(22)3-2-4-20(14)25-21(27)12-26-9-7-16(8-10-26)28-13-15-5-6-18(23)19(24)11-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,25,27)

Standard InChI Key:  NXHYXFTYHKKMBV-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: 408.88

Molecular Weight (Monoisotopic): 408.1416

AlogP: 4.55

#Rotatable Bonds: 6

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.37

CX Basic pKa: 6.93

CX LogP: 4.19

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -2.13

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