ID: ALA3770370

Max Phase: Preclinical

Molecular Formula: C13H17NO6

Molecular Weight: 283.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C13H17NO6/c1-8-5-9(11(20-2)14-7-8)3-4-13(19,12(17)18)6-10(15)16/h5,7,19H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)

Standard InChI Key:  FGYMJXFSHBLHLW-UHFFFAOYSA-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: 283.28

Molecular Weight (Monoisotopic): 283.1056

AlogP: 0.62

#Rotatable Bonds: 7

Polar Surface Area: 116.95

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.73

CX Basic pKa: 3.77

CX LogP: 0.47

CX LogD: -4.48

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 0.22

References

1. Huard K, Gosset JR, Montgomery JI, Gilbert A, Hayward MM, Magee TV, Cabral S, Uccello DP, Bahnck K, Brown J, Purkal J, Gorgoglione M, Lanba A, Futatsugi K, Herr M, Genung NE, Aspnes G, Polivkova J, Garcia-Irizarry CN, Li Q, Canterbury D, Niosi M, Vera NB, Li Z, Khunte B, Siderewicz J, Rolph T, Erion DM..  (2016)  Optimization of a Dicarboxylic Series for in Vivo Inhibition of Citrate Transport by the Solute Carrier 13 (SLC13) Family.,  59  (3): [PMID:26734723] [10.1021/acs.jmedchem.5b01752]

Source

Source(1):

• Scientific Literature