N-[1-Benzyl-3-(1H-indol-5-yl)-1H-indazol-5-yl]-2,6-dichlorobenzamide

ID: ALA4434920

Chembl Id: CHEMBL4434920

PubChem CID: 155510692

Max Phase: Preclinical

Molecular Formula: C29H20Cl2N4O

Molecular Weight: 511.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2c(c1)c(-c1ccc3[nH]ccc3c1)nn2Cc1ccccc1)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C29H20Cl2N4O/c30-23-7-4-8-24(31)27(23)29(36)33-21-10-12-26-22(16-21)28(20-9-11-25-19(15-20)13-14-32-25)34-35(26)17-18-5-2-1-3-6-18/h1-16,32H,17H2,(H,33,36)

Standard InChI Key:  YGAGYLVOWOCVGS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4434920

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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: 511.41

Molecular Weight (Monoisotopic): 510.1014

AlogP: 7.79

#Rotatable Bonds: 5

Polar Surface Area: 62.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.12

CX LogP: 7.58

CX LogD: 7.58

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.59

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