ID: ALA4289095

Max Phase: Preclinical

Molecular Formula: C26H40O7

Molecular Weight: 464.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCC/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

Standard InChI:  InChI=1S/C26H40O7/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-33-24(26(31)32)22(25(29)30)17-23(27)28/h9,11,13,15,22,24H,6-8,10,12,14,16-17H2,1-5H3,(H,27,28)(H,29,30)(H,31,32)/b19-11+,20-13+,21-15+/t22-,24+/m0/s1

Standard InChI Key:  ARIRKWOGKXMXSQ-RNEKESDJSA-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: 464.60

Molecular Weight (Monoisotopic): 464.2774

AlogP: 5.78

#Rotatable Bonds: 17

Polar Surface Area: 121.13

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 5.54

CX LogD: -2.79

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.23

Np Likeness Score: 1.32

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