ID: ALA3706920

Max Phase: Preclinical

Molecular Formula: C29H24O6

Molecular Weight: 468.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc(Cc2cc(Cc3ccccc3)c(O)c(C(=O)O)c2)cc(Cc2ccccc2)c1O

Standard InChI:  InChI=1S/C29H24O6/c30-26-22(12-18-7-3-1-4-8-18)14-20(16-24(26)28(32)33)11-21-15-23(13-19-9-5-2-6-10-19)27(31)25(17-21)29(34)35/h1-10,14-17,30-31H,11-13H2,(H,32,33)(H,34,35)

Standard InChI Key:  BIFGIRDZFXPUKP-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: 468.51

Molecular Weight (Monoisotopic): 468.1573

AlogP: 5.27

#Rotatable Bonds: 8

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.46

CX Basic pKa:

CX LogP: 8.26

CX LogD: 1.26

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: 0.22

References

1. Shrestha S, Bhattarai BR, Chang KJ, Lee KH, Cho H..  (2007)  Methylenedisalicylic acid derivatives: new PTP1B inhibitors that confer resistance to diet-induced obesity.,  17  (10): [PMID:17368023] [10.1016/j.bmcl.2007.02.069]

Source

Source(1):

• Scientific Literature