2,8-bis(4-bromophenyl)-6-(4-methylpiperidin-1-yl)imidazo[1,2-a]pyridine

ID: ALA4237587

Chembl Id: CHEMBL4237587

PubChem CID: 145984417

Max Phase: Preclinical

Molecular Formula: C25H23Br2N3

Molecular Weight: 525.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(c2cc(-c3ccc(Br)cc3)c3nc(-c4ccc(Br)cc4)cn3c2)CC1

Standard InChI:  InChI=1S/C25H23Br2N3/c1-17-10-12-29(13-11-17)22-14-23(18-2-6-20(26)7-3-18)25-28-24(16-30(25)15-22)19-4-8-21(27)9-5-19/h2-9,14-17H,10-13H2,1H3

Standard InChI Key:  LYJGPJYYRQGSMQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4237587

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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

Calculated Properties

Molecular Weight: 525.29

Molecular Weight (Monoisotopic): 523.0259

AlogP: 7.43

#Rotatable Bonds: 3

Polar Surface Area: 20.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.12

CX LogP: 7.22

CX LogD: 7.20

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -0.97

References

1. Güçlü D, Kuzu B, Tozlu İ, Taşpınar F, Canpınar H, Taşpınar M, Menges N..  (2018)  Synthesis of novel imidazopyridines and their biological evaluation as potent anticancer agents: A promising candidate for glioblastoma.,  28  (15): [PMID:30042044] [10.1016/j.bmcl.2018.06.033]

Source

Source(1):

• Scientific Literature