ID: ALA3410747

Max Phase: Preclinical

Molecular Formula: C17H16O5

Molecular Weight: 300.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)COC(=O)c2cc(C)ccc2O)cc1

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

Standard InChI Key:  BLBCTMGFGIFKTC-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: 300.31

Molecular Weight (Monoisotopic): 300.0998

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -0.57

References

1. Khedkar SA, Sun X, Rigby AC, Feinberg MW..  (2015)  Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation.,  58  (3): [PMID:25581017] [10.1021/jm5018187]

2.  (2017)  Use of small molecule inhibitors to klf10 for modulation of t regulatory cells and cancer immunotherapy, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data