3-(2-methylpyridin-4-yl)-N-(1-(2,3,5-trichloropyridin-4-yl)ethyl)-1H-indazole-5-carboxamide

ID: ALA3799117

Chembl Id: CHEMBL3799117

PubChem CID: 127047724

Max Phase: Preclinical

Molecular Formula: C21H16Cl3N5O

Molecular Weight: 460.75

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(C(=O)NC(C)c4c(Cl)cnc(Cl)c4Cl)cc23)ccn1

Standard InChI:  InChI=1S/C21H16Cl3N5O/c1-10-7-12(5-6-25-10)19-14-8-13(3-4-16(14)28-29-19)21(30)27-11(2)17-15(22)9-26-20(24)18(17)23/h3-9,11H,1-2H3,(H,27,30)(H,28,29)

Standard InChI Key:  QGUTWNCPUVAIQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799117

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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: 460.75

Molecular Weight (Monoisotopic): 459.0420

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.21

CX Basic pKa: 4.37

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.30

References

1. Li L, Liu F, Jin N, Tang S, Chen Z, Yang X, Ding J, Geng M, Jiang L, Huang M, Cao J..  (2016)  Discovery and structure activity relationship study of novel indazole amide inhibitors for extracellular signal-regulated kinase1/2 (ERK1/2).,  26  (11): [PMID:27106711] [10.1016/j.bmcl.2016.04.029]

Source

Source(1):

• Scientific Literature