ID: ALA5205459

Max Phase: Preclinical

Molecular Formula: C21H22F3N3O2

Molecular Weight: 405.42

Representations

Canonical SMILES:  FC(F)(F)Oc1cccc(CO[C@H]2CCCN(Cc3ncc4ccccn34)C2)c1

Standard InChI:  InChI=1S/C21H22F3N3O2/c22-21(23,24)29-18-7-3-5-16(11-18)15-28-19-8-4-9-26(13-19)14-20-25-12-17-6-1-2-10-27(17)20/h1-3,5-7,10-12,19H,4,8-9,13-15H2/t19-/m0/s1

Standard InChI Key:  ZZTCJLAUHGFMIF-IBGZPJMESA-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: 405.42

Molecular Weight (Monoisotopic): 405.1664

AlogP: 4.41

#Rotatable Bonds: 6

Polar Surface Area: 39.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.08

CX LogP: 4.00

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.66

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