3-((4-Cyclohexylpiperazin-1-yl)(1-(pyridin-4-ylmethyl)-1H-tetrazol-5-yl)methyl)-6,7-dimethoxyquinolin-2(1H)-one

ID: ALA5207363

Chembl Id: CHEMBL5207363

PubChem CID: 146160671

Max Phase: Preclinical

Molecular Formula: C29H36N8O3

Molecular Weight: 544.66

Names and Identifiers

Canonical SMILES:  COc1cc2cc(C(c3nnnn3Cc3ccncc3)N3CCN(C4CCCCC4)CC3)c(=O)[nH]c2cc1OC

Standard InChI:  InChI=1S/C29H36N8O3/c1-39-25-17-21-16-23(29(38)31-24(21)18-26(25)40-2)27(28-32-33-34-37(28)19-20-8-10-30-11-9-20)36-14-12-35(13-15-36)22-6-4-3-5-7-22/h8-11,16-18,22,27H,3-7,12-15,19H2,1-2H3,(H,31,38)

Standard InChI Key:  RBPPZQRZXRVHDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207363

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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

Calculated Properties

Molecular Weight: 544.66

Molecular Weight (Monoisotopic): 544.2910

AlogP: 3.01

#Rotatable Bonds: 8

Polar Surface Area: 114.29

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.55

CX Basic pKa: 8.44

CX LogP: 2.65

CX LogD: 1.57

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.52

References

1. Das S, Trubnikov AV, Novoselov AM, Kurkin AV, Beld J, Altieri A, Kortagere S..  (2022)  Design and Characterization of Novel Small Molecule Activators of Excitatory Amino Acid Transporter 2.,  13  (10.0): [PMID:36262387] [10.1021/acsmedchemlett.2c00304]

Source

Source(1):

• Scientific Literature