N-(2,4-dichloro-3-fluorobenzyl)-3-(pyridin-4-yl)-1H-indazole-5-carboxamide

ID: ALA3799113

Chembl Id: CHEMBL3799113

PubChem CID: 127047018

Max Phase: Preclinical

Molecular Formula: C20H13Cl2FN4O

Molecular Weight: 415.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(Cl)c(F)c1Cl)c1ccc2[nH]nc(-c3ccncc3)c2c1

Standard InChI:  InChI=1S/C20H13Cl2FN4O/c21-15-3-1-13(17(22)18(15)23)10-25-20(28)12-2-4-16-14(9-12)19(27-26-16)11-5-7-24-8-6-11/h1-9H,10H2,(H,25,28)(H,26,27)

Standard InChI Key:  XCHPMRIRNSGKEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3799113

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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: 415.26

Molecular Weight (Monoisotopic): 414.0450

AlogP: 5.00

#Rotatable Bonds: 4

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.20

CX Basic pKa: 3.68

CX LogP: 4.26

CX LogD: 4.26

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -1.64

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