5-((benzo[d][1,3]dioxol-5-yloxy)methyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

ID: ALA4475584

Chembl Id: CHEMBL4475584

PubChem CID: 42196244

Max Phase: Preclinical

Molecular Formula: C21H19N5O4

Molecular Weight: 405.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(Cc1cnc2ccccn12)C(=O)c1cc(COc2ccc3c(c2)OCO3)[nH]n1

Standard InChI:  InChI=1S/C21H19N5O4/c1-25(11-15-10-22-20-4-2-3-7-26(15)20)21(27)17-8-14(23-24-17)12-28-16-5-6-18-19(9-16)30-13-29-18/h2-10H,11-13H2,1H3,(H,23,24)

Standard InChI Key:  NHYXEHRLFDHBCG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475584

   5-(1,3-benzodioxol-5-yloxymethyl)-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 405.41

Molecular Weight (Monoisotopic): 405.1437

AlogP: 2.64

#Rotatable Bonds: 6

Polar Surface Area: 93.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.83

CX Basic pKa: 5.96

CX LogP: 1.50

CX LogD: 1.49

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.81

References

1. Guo F, Zhao S, Li X..  (2019)  Discovery of novel pyruvate dehydrogenase kinases inhibitors by screening of an in-house small molecule library for anti-lung cancer therapeutics.,  29  (2): [PMID:30470491] [10.1016/j.bmcl.2018.11.035]

Source

Source(1):

• Scientific Literature