ID: ALA4283521

Max Phase: Preclinical

Molecular Formula: C26H38O9

Molecular Weight: 494.58

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H38O9/c1-17(8-5-9-18(2)12-7-13-20(4)24(29)30)10-6-11-19(3)14-15-35-23(26(33)34)21(25(31)32)16-22(27)28/h9-10,13-14,21,23H,5-8,11-12,15-16H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b17-10+,18-9+,19-14+,20-13+/t21-,23+/m0/s1

Standard InChI Key:  GGBZDYXEXJJNIW-NQGSRCNPSA-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: 494.58

Molecular Weight (Monoisotopic): 494.2516

AlogP: 4.84

#Rotatable Bonds: 18

Polar Surface Area: 158.43

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 4.73

CX LogD: -6.09

Aromatic Rings: 0

Heavy Atoms: 35

QED Weighted: 0.15

Np Likeness Score: 1.39

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