3-[4-[4-(1,2,3,4-tetrahydroacridin-9-yl)piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

ID: ALA4464476

Chembl Id: CHEMBL4464476

PubChem CID: 155530463

Max Phase: Preclinical

Molecular Formula: C30H33N5

Molecular Weight: 463.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc2[nH]cc(CCCCN3CCN(c4c5c(nc6ccccc46)CCCC5)CC3)c2c1

Standard InChI:  InChI=1S/C30H33N5/c31-20-22-12-13-27-26(19-22)23(21-32-27)7-5-6-14-34-15-17-35(18-16-34)30-24-8-1-3-10-28(24)33-29-11-4-2-9-25(29)30/h1,3,8,10,12-13,19,21,32H,2,4-7,9,11,14-18H2

Standard InChI Key:  DQBQKUKRWDAEGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4464476

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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: 463.63

Molecular Weight (Monoisotopic): 463.2736

AlogP: 5.61

#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: 9.03

CX LogP: 6.27

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.10

References

1. Rodríguez-Soacha DA, Scheiner M, Decker M..  (2019)  Multi-target-directed-ligands acting as enzyme inhibitors and receptor ligands.,  180  [PMID:31401465] [10.1016/j.ejmech.2019.07.040]

Source

Source(1):

• Scientific Literature