ID: ALA4287284

Max Phase: Preclinical

Molecular Formula: C26H42O9

Molecular Weight: 498.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC[C@@](C)(O)[C@@H](O)CC/C(C)=C/CC/C(C)=C/CO[C@@H](C(=O)O)[C@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C26H42O9/c1-17(2)8-7-14-26(5,34)21(27)12-11-18(3)9-6-10-19(4)13-15-35-23(25(32)33)20(24(30)31)16-22(28)29/h8-9,13,20-21,23,27,34H,6-7,10-12,14-16H2,1-5H3,(H,28,29)(H,30,31)(H,32,33)/b18-9+,19-13+/t20-,21-,23+,26+/m0/s1

Standard InChI Key:  ZISBGTVEFCAPFP-ZFLQYMKCSA-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: 498.61

Molecular Weight (Monoisotopic): 498.2829

AlogP: 3.94

#Rotatable Bonds: 18

Polar Surface Area: 161.59

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 3.47

CX LogD: -4.86

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.18

Np Likeness Score: 1.99

References

1. Chepkirui C, Yuyama KT, Wanga LA, Decock C, Matasyoh JC, Abraham WR, Stadler M..  (2018)  Microporenic Acids A-G, Biofilm Inhibitors, and Antimicrobial Agents from the Basidiomycete Microporus Species.,  81  (4): [PMID:29489350] [10.1021/acs.jnatprod.7b00764]

Source

Source(1):

• Scientific Literature