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

ID: ALA4451745

Chembl Id: CHEMBL4451745

PubChem CID: 155522434

Max Phase: Preclinical

Molecular Formula: C26H22N4O2

Molecular Weight: 422.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccccc1)Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1

Standard InChI:  InChI=1S/C26H22N4O2/c31-15-14-30-13-12-19-16-20(7-10-24(19)30)26-22-17-21(8-9-23(22)28-29-26)27-25(32)11-6-18-4-2-1-3-5-18/h1-13,16-17,31H,14-15H2,(H,27,32)(H,28,29)/b11-6+

Standard InChI Key:  NASYVQGINLRCGM-IZZDOVSWSA-N

Alternative Forms

1. Parent:

   

   ALA4451745

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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: 422.49

Molecular Weight (Monoisotopic): 422.1743

AlogP: 4.83

#Rotatable Bonds: 6

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: 13.71

CX Basic pKa: 1.73

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.23

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