2,6-Dichloro-N-{3-[1-(2-hydroxyethyl)-1H-indol-5-yl]-1H-indazol-5-yl}benzamide

ID: ALA4544533

Chembl Id: CHEMBL4544533

PubChem CID: 155552720

Max Phase: Preclinical

Molecular Formula: C24H18Cl2N4O2

Molecular Weight: 465.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2[nH]nc(-c3ccc4c(ccn4CCO)c3)c2c1)c1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C24H18Cl2N4O2/c25-18-2-1-3-19(26)22(18)24(32)27-16-5-6-20-17(13-16)23(29-28-20)15-4-7-21-14(12-15)8-9-30(21)10-11-31/h1-9,12-13,31H,10-11H2,(H,27,32)(H,28,29)

Standard InChI Key:  VXKDMIZVLVJLMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4544533

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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: 465.34

Molecular Weight (Monoisotopic): 464.0807

AlogP: 5.74

#Rotatable Bonds: 5

Polar Surface Area: 82.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.68

CX Basic pKa: 1.73

CX LogP: 5.26

CX LogD: 5.26

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.31

Np Likeness Score: -1.63

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