ID: ALA4278958

Max Phase: Preclinical

Molecular Formula: C26H40O8

Molecular Weight: 480.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H40O8/c1-18(8-5-9-19(2)11-7-13-21(4)17-27)10-6-12-20(3)14-15-34-24(26(32)33)22(25(30)31)16-23(28)29/h9-10,13-14,22,24,27H,5-8,11-12,15-17H2,1-4H3,(H,28,29)(H,30,31)(H,32,33)/b18-10+,19-9+,20-14+,21-13+/t22-,24+/m0/s1

Standard InChI Key:  LJSMEPMKRGALRR-XWOURVPGSA-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: 480.60

Molecular Weight (Monoisotopic): 480.2723

AlogP: 4.75

#Rotatable Bonds: 18

Polar Surface Area: 141.36

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 4.26

CX LogD: -4.07

Aromatic Rings: 0

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 1.33

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