ID: ALA3915397

Max Phase: Preclinical

Molecular Formula: C14H12O7

Molecular Weight: 292.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OC)cc2c1

Standard InChI:  InChI=1S/C14H12O7/c1-20-9-5-6-3-7(14(19)21-2)4-8(15)11(16)10(6)13(18)12(9)17/h3-5,17-18H,1-2H3,(H,15,16)

Standard InChI Key:  SJWDPQWJAGOLBQ-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: 292.24

Molecular Weight (Monoisotopic): 292.0583

AlogP: 1.11

#Rotatable Bonds: 2

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.81

CX Basic pKa: 2.92

CX LogP: 1.90

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: 0.99

References

1.  (2014)  Antagonists of the toll-like receptor 1/2 complex, 

2. Kim B, Jo S, Park SB, Chae CH, Lee K, Koh B, Shin I..  (2020)  Development and structure-activity relationship study of SHP2 inhibitor containing 3,4,6-trihydroxy-5-oxo-5H-benzo[7]annulene.,  30  (1): [PMID:31784318] [10.1016/j.bmcl.2019.126756]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data