4-(4-(Cyclohexyl(isobutyl)amino)-3-(3-(m-tolyl)ureido)phenyl)-2,5-dimethylfuran-3-carboxylic acid

ID: ALA4514602

PubChem CID: 155539290

Max Phase: Preclinical

Molecular Formula: C31H39N3O4

Molecular Weight: 517.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c1

Standard InChI:  InChI=1S/C31H39N3O4/c1-19(2)18-34(25-12-7-6-8-13-25)27-15-14-23(28-21(4)38-22(5)29(28)30(35)36)17-26(27)33-31(37)32-24-11-9-10-20(3)16-24/h9-11,14-17,19,25H,6-8,12-13,18H2,1-5H3,(H,35,36)(H2,32,33,37)

Standard InChI Key:  FAKFGDFZAAHHJV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514602

   ---

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: 517.67

Molecular Weight (Monoisotopic): 517.2941

AlogP: 8.01

#Rotatable Bonds: 8

Polar Surface Area: 94.81

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.86

CX Basic pKa: 4.73

CX LogP: 6.71

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.28

Np Likeness Score: -1.14

References

1. Yang X, Cai S, Liu X, Chen P, Zhou J, Zhang H..  (2019)  Design, synthesis and biological evaluation of 2,5-dimethylfuran-3-carboxylic acid derivatives as potential IDO1 inhibitors.,  27  (8): [PMID:30858027] [10.1016/j.bmc.2019.03.005]

Source

Source(1):

• Scientific Literature