N-{3-[1-(2-Hydroxyethyl)-1H-indol-5-yl]-1H-indazol-5-yl}-3-methylbenzamide

ID: ALA4436801

Chembl Id: CHEMBL4436801

PubChem CID: 155512195

Max Phase: Preclinical

Molecular Formula: C25H22N4O2

Molecular Weight: 410.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(ccn5CCO)c4)c3c2)c1

Standard InChI:  InChI=1S/C25H22N4O2/c1-16-3-2-4-19(13-16)25(31)26-20-6-7-22-21(15-20)24(28-27-22)18-5-8-23-17(14-18)9-10-29(23)11-12-30/h2-10,13-15,30H,11-12H2,1H3,(H,26,31)(H,27,28)

Standard InChI Key:  GGSMPTXHTDEWMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436801

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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: 410.48

Molecular Weight (Monoisotopic): 410.1743

AlogP: 4.74

#Rotatable Bonds: 5

Polar Surface Area: 82.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 1.73

CX LogP: 4.57

CX LogD: 4.57

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.71

References

1. Liu Z, Chen L, Yu P, Zhang Y, Fang B, Wu C, Luo W, Chen X, Li C, Liang G..  (2019)  Discovery of 3-(Indol-5-yl)-indazole Derivatives as Novel Myeloid Differentiation Protein 2/Toll-like Receptor 4 Antagonists for Treatment of Acute Lung Injury.,  62  (11): [PMID:30998353] [10.1021/acs.jmedchem.9b00316]

Source

Source(1):

• Scientific Literature