5-Chloro-2-hydroxy-N-(1-(3,4,5-trimethoxybenzoyl)-1H-indazol-4-yl)benzamide

ID: ALA4755767

PubChem CID: 162655239

Max Phase: Preclinical

Molecular Formula: C24H20ClN3O6

Molecular Weight: 481.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)n2ncc3c(NC(=O)c4cc(Cl)ccc4O)cccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H20ClN3O6/c1-32-20-9-13(10-21(33-2)22(20)34-3)24(31)28-18-6-4-5-17(16(18)12-26-28)27-23(30)15-11-14(25)7-8-19(15)29/h4-12,29H,1-3H3,(H,27,30)

Standard InChI Key:  XCMPXZLOICZNSO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   18.7217  -11.0502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4755767

   ---

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: 481.89

Molecular Weight (Monoisotopic): 481.1041

AlogP: 4.36

#Rotatable Bonds: 6

Polar Surface Area: 111.91

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.39

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.09

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.11

References

1. Chen X,Wang G,Mohammed Alsayed AM,Du Z,Lu Liu null,Ma Y,Liu P,Zhang Q,Chen X,Chen W,Ye F,Zheng X,Liu Z.  (2021)  Synthesis and biological evaluation of novel N-substituted benzamides as anti-migration agents for treatment of osteosarcoma.,  214  [PMID:33530028] [10.1016/j.ejmech.2021.113203]

Source

Source(1):

• Scientific Literature