ID: ALA1086414

Max Phase: Preclinical

Molecular Formula: C13H15NO3

Molecular Weight: 233.27

Molecule Type: Small molecule

Representations

Synonyms (1): Methyl N-(3,4-Dimethylphenyl)Fumaramate
Synonyms from Alternative Forms(1):

Canonical SMILES:  COC(=O)/C=C/C(=O)Nc1ccc(C)c(C)c1

Standard InChI:  InChI=1S/C13H15NO3/c1-9-4-5-11(8-10(9)2)14-12(15)6-7-13(16)17-3/h4-8H,1-3H3,(H,14,15)/b7-6+

Standard InChI Key:  COGDNHJTFCWZDK-VOTSOKGWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 233.27

Molecular Weight (Monoisotopic): 233.1052

AlogP: 1.97

#Rotatable Bonds: 3

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.80

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -0.94

References

1. Jha A, Mukherjee C, Prasad AK, Parmar VS, Vadaparti M, Das U, De Clercq E, Balzarini J, Stables JP, Shrivastav A, Sharma RK, Dimmock JR..  (2010)  Derivatives of aryl amines containing the cytotoxic 1,4-dioxo-2-butenyl pharmacophore.,  20  (5): [PMID:20149656] [10.1016/j.bmcl.2010.01.098]

Source

Source(1):

• Scientific Literature