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

ID: ALA4521072

Chembl Id: CHEMBL4521072

PubChem CID: 155542519

Max Phase: Preclinical

Molecular Formula: C26H24N4O4

Molecular Weight: 456.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(ccn5CCO)c4)c3c2)c1

Standard InChI:  InChI=1S/C26H24N4O4/c1-33-20-12-18(13-21(15-20)34-2)26(32)27-19-4-5-23-22(14-19)25(29-28-23)17-3-6-24-16(11-17)7-8-30(24)9-10-31/h3-8,11-15,31H,9-10H2,1-2H3,(H,27,32)(H,28,29)

Standard InChI Key:  GWVZSVLDZYCPOQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4521072

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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: 456.50

Molecular Weight (Monoisotopic): 456.1798

AlogP: 4.45

#Rotatable Bonds: 7

Polar Surface Area: 101.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.76

CX Basic pKa: 1.73

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.38

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