3-(4-(4-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)piperazin-1-yl)butyl)-1H-indole-5-carbonitrile

ID: ALA4533184

Chembl Id: CHEMBL4533184

PubChem CID: 155547346

Max Phase: Preclinical

Molecular Formula: C29H31N5

Molecular Weight: 449.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCC5)CC3)c2c1

Standard InChI:  InChI=1S/C29H31N5/c30-19-21-11-12-26-25(18-21)22(20-31-26)6-3-4-13-33-14-16-34(17-15-33)29-23-7-1-2-9-27(23)32-28-10-5-8-24(28)29/h1-2,7,9,11-12,18,20,31H,3-6,8,10,13-17H2

Standard InChI Key:  BIULMVQRVRFGEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533184

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.60

Molecular Weight (Monoisotopic): 449.2579

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 58.95

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 5.82

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.14

References

1. Mishra P, Kumar A, Panda G..  (2019)  Anti-cholinesterase hybrids as multi-target-directed ligands against Alzheimer's disease (1998-2018).,  27  (6): [PMID:30744931] [10.1016/j.bmc.2019.01.025]

Source

Source(1):

• Scientific Literature