2,8-bis(5-bromothiophen-2-yl)-6-(4-methylpiperidin-1-yl)imidazo[1,2-a]pyridine

ID: ALA4245080

Chembl Id: CHEMBL4245080

PubChem CID: 145985983

Max Phase: Preclinical

Molecular Formula: C21H19Br2N3S2

Molecular Weight: 537.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCN(c2cc(-c3ccc(Br)s3)c3nc(-c4ccc(Br)s4)cn3c2)CC1

Standard InChI:  InChI=1S/C21H19Br2N3S2/c1-13-6-8-25(9-7-13)14-10-15(17-2-4-19(22)27-17)21-24-16(12-26(21)11-14)18-3-5-20(23)28-18/h2-5,10-13H,6-9H2,1H3

Standard InChI Key:  XMUFPJJKQBYFBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4245080

   ---

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: 537.35

Molecular Weight (Monoisotopic): 534.9387

AlogP: 7.55

#Rotatable Bonds: 3

Polar Surface Area: 20.54

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.56

CX LogP: 7.11

CX LogD: 7.10

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -1.33

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