ID: ALA4294685

Max Phase: Preclinical

Molecular Formula: C26H31N3O3

Molecular Weight: 433.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCC(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)CC1

Standard InChI:  InChI=1S/C26H31N3O3/c1-32-24-7-3-2-6-22(24)28-15-13-27(14-16-28)12-10-23(30)21-17-19-5-4-11-29-25(31)9-8-20(18-21)26(19)29/h2-3,6-7,17-18H,4-5,8-16H2,1H3

Standard InChI Key:  PEGZPMUPTRWLEP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 433.55

Molecular Weight (Monoisotopic): 433.2365

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.02

CX LogP: 3.13

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.65

Np Likeness Score: -1.21

References

1. Cao X, Zhang Y, Chen Y, Qiu Y, Yu M, Xu X, Liu X, Liu BF, Zhang L, Zhang G..  (2018)  Synthesis and Biological Evaluation of Fused Tricyclic Heterocycle Piperazine (Piperidine) Derivatives As Potential Multireceptor Atypical Antipsychotics.,  61  (22): [PMID:30383372] [10.1021/acs.jmedchem.8b01096]

Source

Source(1):

• Scientific Literature