ID: ALA2333273

Max Phase: Preclinical

Molecular Formula: C34H32O8

Molecular Weight: 568.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CC(OC(=O)/C=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)O)cc1OC

Standard InChI:  InChI=1S/C34H32O8/c1-38-28-16-14-27(20-30(28)39-2)21-32(34(36)37)42-33(35)18-15-24-13-17-29(40-22-25-9-5-3-6-10-25)31(19-24)41-23-26-11-7-4-8-12-26/h3-20,32H,21-23H2,1-2H3,(H,36,37)/b18-15+

Standard InChI Key:  HTYCVVAAKRVDGM-OBGWFSINSA-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: 568.62

Molecular Weight (Monoisotopic): 568.2097

AlogP: 6.11

#Rotatable Bonds: 14

Polar Surface Area: 100.52

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.25

CX Basic pKa:

CX LogP: 7.04

CX LogD: 3.60

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.14

Np Likeness Score: 0.33

References

1. Yuan H, Lu W, Wang L, Shan L, Li H, Huang J, Sun Q, Zhang W..  (2013)  Synthesis of derivatives of methyl rosmarinate and their inhibitory activities against matrix metalloproteinase-1 (MMP-1).,  62  [PMID:23353736] [10.1016/j.ejmech.2012.09.047]

Source

Source(1):

• Scientific Literature