ID: ALA4286782

Max Phase: Preclinical

Molecular Formula: C27H33N3O2

Molecular Weight: 431.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(N2CCN(CCC(=O)c3cc4c5c(c3)CCC(=O)N5CCC4)CC2)c1C

Standard InChI:  InChI=1S/C27H33N3O2/c1-19-5-3-7-24(20(19)2)29-15-13-28(14-16-29)12-10-25(31)23-17-21-6-4-11-30-26(32)9-8-22(18-23)27(21)30/h3,5,7,17-18H,4,6,8-16H2,1-2H3

Standard InChI Key:  RZMKVGLUNCALDS-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: 431.58

Molecular Weight (Monoisotopic): 431.2573

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 43.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.30

CX LogP: 4.32

CX LogD: 4.06

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -1.30

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