SID26664680

ID: ALA1403154

Chembl Id: CHEMBL1403154

PubChem CID: 263534

Max Phase: Preclinical

Molecular Formula: C17H16O5

Molecular Weight: 300.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC1=C(OCC(=O)O)C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C17H16O5/c1-10(2)7-8-13-15(20)11-5-3-4-6-12(11)16(21)17(13)22-9-14(18)19/h3-7H,8-9H2,1-2H3,(H,18,19)

Standard InChI Key:  CWCKYSOKAILEQL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1403154

   2-[3-(3-Methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl]oxyacetic acid

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

Calculated Properties

Molecular Weight: 300.31

Molecular Weight (Monoisotopic): 300.0998

AlogP: 2.78

#Rotatable Bonds: 5

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.52

CX Basic pKa: ┄

CX LogP: 2.18

CX LogD: -1.19

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: 1.12

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. Tomek P, Palmer BD, Flanagan JU, Sun C, Raven EL, Ching LM..  (2017)  Discovery and evaluation of inhibitors to the immunosuppressive enzyme indoleamine 2,3-dioxygenase 1 (IDO1): Probing the active site-inhibitor interactions.,  126  [PMID:28011425] [10.1016/j.ejmech.2016.12.029]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays