3,5-dichlorobenzyl (2-ethyl-6-(4-(((2-hydroxyethyl)amino)methyl)phenyl)-8-methylimidazo[1,2-a]pyridin-3-yl)carbamate

ID: ALA5174427

Chembl Id: CHEMBL5174427

PubChem CID: 168276881

Max Phase: Preclinical

Molecular Formula: C27H28Cl2N4O3

Molecular Weight: 527.45

Names and Identifiers

Canonical SMILES:  CCc1nc2c(C)cc(-c3ccc(CNCCO)cc3)cn2c1NC(=O)OCc1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C27H28Cl2N4O3/c1-3-24-26(32-27(35)36-16-19-11-22(28)13-23(29)12-19)33-15-21(10-17(2)25(33)31-24)20-6-4-18(5-7-20)14-30-8-9-34/h4-7,10-13,15,30,34H,3,8-9,14,16H2,1-2H3,(H,32,35)

Standard InChI Key:  FJNAPULDDITHAE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174427

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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: 527.45

Molecular Weight (Monoisotopic): 526.1538

AlogP: 6.01

#Rotatable Bonds: 9

Polar Surface Area: 87.89

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.82

CX LogP: 5.50

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.00

References

1. Lei H, Wang X, Zhao G, Li T, Cui Y, Wu H, Yang J, Jiang N, Zhai X..  (2022)  Design, synthesis and promising anti-tumor efficacy of novel imidazo[1,2-a]pyridine derivatives as potent autotaxin allosteric inhibitors.,  236  [PMID:35436669] [10.1016/j.ejmech.2022.114307]

Source

Source(1):

• Scientific Literature