ID: ALA520441

Max Phase: Preclinical

Molecular Formula: C14H18O6

Molecular Weight: 282.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CCC(=O)/C=C/C(=O)O[C@H](C)[C@@H](O)/C=C/C(=O)O1

Standard InChI:  InChI=1S/C14H18O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-10,12,16H,3-4H2,1-2H3/b7-5+,8-6+/t9-,10-,12+/m1/s1

Standard InChI Key:  FFANGRTWQICCLX-LIIMSRAQSA-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: 282.29

Molecular Weight (Monoisotopic): 282.1103

AlogP: 0.69

#Rotatable Bonds: 0

Polar Surface Area: 89.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa:

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: 2.48

References

1. Lang G, Mitova MI, Ellis G, van der Sar S, Phipps RK, Blunt JW, Cummings NJ, Cole AL, Munro MH..  (2006)  Bioactivity profiling using HPLC/microtiter-plate analysis: application to a New Zealand marine alga-derived fungus, Gliocladium sp.,  69  (4): [PMID:16643039] [10.1021/np0504917]

Source

Source(1):

• Scientific Literature