N-{3-[1-(2-Hydroxyethyl)-1H-indol-5-yl]-1H-indazol-5-yl}-6-methylpicolinamide

ID: ALA4518362

Chembl Id: CHEMBL4518362

PubChem CID: 155541218

Max Phase: Preclinical

Molecular Formula: C24H21N5O2

Molecular Weight: 411.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2ccc3[nH]nc(-c4ccc5c(ccn5CCO)c4)c3c2)n1

Standard InChI:  InChI=1S/C24H21N5O2/c1-15-3-2-4-21(25-15)24(31)26-18-6-7-20-19(14-18)23(28-27-20)17-5-8-22-16(13-17)9-10-29(22)11-12-30/h2-10,13-14,30H,11-12H2,1H3,(H,26,31)(H,27,28)

Standard InChI Key:  DKOXKRIESNMDOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4518362

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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: 411.47

Molecular Weight (Monoisotopic): 411.1695

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 95.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 1.84

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.80

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