ID: ALA5209204

Max Phase: Preclinical

Molecular Formula: C20H24N4O

Molecular Weight: 336.44

Representations

Canonical SMILES:  Cc1cccc(CO[C@H]2CCCN(Cc3ncc4ccccn34)C2)n1

Standard InChI:  InChI=1S/C20H24N4O/c1-16-6-4-7-17(22-16)15-25-19-9-5-10-23(13-19)14-20-21-12-18-8-2-3-11-24(18)20/h2-4,6-8,11-12,19H,5,9-10,13-15H2,1H3/t19-/m0/s1

Standard InChI Key:  BPFPFOVJUHLYRV-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: 336.44

Molecular Weight (Monoisotopic): 336.1950

AlogP: 3.22

#Rotatable Bonds: 5

Polar Surface Area: 42.66

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: 7.02

CX LogP: 1.56

CX LogD: 1.42

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.00

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