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

ID: ALA5093445

PubChem CID: 166631850

Max Phase: Preclinical

Molecular Formula: C17H17NO5

Molecular Weight: 315.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1ccc(-c2c(C(=O)OC)cc3c(c2OC)OCO3)cc1

Standard InChI:  InChI=1S/C17H17NO5/c1-18-11-6-4-10(5-7-11)14-12(17(19)21-3)8-13-15(16(14)20-2)23-9-22-13/h4-8,18H,9H2,1-3H3

Standard InChI Key:  FMUZUCWGHCKTIY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.4849  -25.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837  -25.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918  -26.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014  -25.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986  -25.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900  -24.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847  -23.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929  -23.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908  -22.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781  -23.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725  -22.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803  -22.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061  -21.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906  -21.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609  -22.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727  -23.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627  -23.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6014  -23.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030  -24.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3083  -23.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0168  -23.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916  -27.1640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992  -27.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 12  2  0
 11 10  2  0
 10  7  1  0
  6  7  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 11  1  0
 10 16  1  0
 16 17  1  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
  3 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5093445

   ---

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: 315.32

Molecular Weight (Monoisotopic): 315.1107

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 66.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.05

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: 0.46

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