2-(2,4-dimethoxyphenyl)-7-(4-isopropylpiperazin-1-yl)-3-(pyrrolidin-1-ylmethyl)imidazo[1,2-a]pyridine

ID: ALA5176310

Chembl Id: CHEMBL5176310

PubChem CID: 168276153

Max Phase: Preclinical

Molecular Formula: C27H37N5O2

Molecular Weight: 463.63

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nc3cc(N4CCN(C(C)C)CC4)ccn3c2CN2CCCC2)c(OC)c1

Standard InChI:  InChI=1S/C27H37N5O2/c1-20(2)30-13-15-31(16-14-30)21-9-12-32-24(19-29-10-5-6-11-29)27(28-26(32)17-21)23-8-7-22(33-3)18-25(23)34-4/h7-9,12,17-18,20H,5-6,10-11,13-16,19H2,1-4H3

Standard InChI Key:  VDACGIWUTIGQPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5176310

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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: 463.63

Molecular Weight (Monoisotopic): 463.2947

AlogP: 4.14

#Rotatable Bonds: 7

Polar Surface Area: 45.48

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.73

CX LogP: 3.47

CX LogD: 1.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.33

References

1. Das N, Bandopadhyay P, Roy S, Sinha BP, Dastidar UG, Rahaman O, Pal S, Ganguly D, Talukdar A..  (2022)  Development, Optimization, and In Vivo Validation of New Imidazopyridine Chemotypes as Dual TLR7/TLR9 Antagonists through Activity-Directed Sequential Incorporation of Relevant Structural Subunits.,  65  (17.0): [PMID:35959635] [10.1021/acs.jmedchem.2c00386]

Source

Source(1):

• Scientific Literature