Methyl 7-Methoxy-6-[4-(N-methylphenylsulfonamido)phenyl]benzo[d][1,3]dioxole-5-carboxylate

ID: ALA5092403

PubChem CID: 166631800

Max Phase: Preclinical

Molecular Formula: C23H21NO7S

Molecular Weight: 455.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(c(OC)c1-c1ccc(N(C)S(=O)(=O)c3ccccc3)cc1)OCO2

Standard InChI:  InChI=1S/C23H21NO7S/c1-24(32(26,27)17-7-5-4-6-8-17)16-11-9-15(10-12-16)20-18(23(25)29-3)13-19-21(22(20)28-2)31-14-30-19/h4-13H,14H2,1-3H3

Standard InChI Key:  LUEGRSBAGVUIMN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5092403

   ---

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: 455.49

Molecular Weight (Monoisotopic): 455.1039

AlogP: 3.70

#Rotatable Bonds: 6

Polar Surface Area: 91.37

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -0.43

References

1. Zhou Z, Li Y, Ma X, Cao B, Peng T, Sheng Y, Peng H, Li R, Cao Y, Xi R, Li F, Wang M, Sun H, Zhang G, Zhang H, Hu K, Xiao W, Wang F..  (2021)  Identification of a Novel TAR RNA-Binding Protein 2 Modulator with Potential Therapeutic Activity against Hepatocellular Carcinoma.,  64  (11.0): [PMID:34038111] [10.1021/acs.jmedchem.1c00018]

Source

Source(1):

• Scientific Literature