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

ID: ALA4476001

Chembl Id: CHEMBL4476001

PubChem CID: 155538034

Max Phase: Preclinical

Molecular Formula: C23H19N5O2

Molecular Weight: 397.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1)c1ccccn1

Standard InChI:  InChI=1S/C23H19N5O2/c29-12-11-28-10-8-15-13-16(4-7-21(15)28)22-18-14-17(5-6-19(18)26-27-22)25-23(30)20-3-1-2-9-24-20/h1-10,13-14,29H,11-12H2,(H,25,30)(H,26,27)

Standard InChI Key:  OKFSYISQJJMGRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476001

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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: 397.44

Molecular Weight (Monoisotopic): 397.1539

AlogP: 3.82

#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: 13.77

CX Basic pKa: 1.75

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -1.78

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