3-Chloro-N-{3-[1-(2-hydroxyethyl)-1H-indol-5-yl]-1H-indazol-5-yl}propanamide

ID: ALA4468247

Chembl Id: CHEMBL4468247

PubChem CID: 155532896

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O2

Molecular Weight: 382.85

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H19ClN4O2/c21-7-5-19(27)22-15-2-3-17-16(12-15)20(24-23-17)14-1-4-18-13(11-14)6-8-25(18)9-10-26/h1-4,6,8,11-12,26H,5,7,9-10H2,(H,22,27)(H,23,24)

Standard InChI Key:  LZXGLMJBJQSZFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468247

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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: 382.85

Molecular Weight (Monoisotopic): 382.1197

AlogP: 3.74

#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: 13.56

CX Basic pKa: 1.74

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.44

Np Likeness Score: -1.65

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