ID: ALA2228803

Max Phase: Preclinical

Molecular Formula: C22H22O6

Molecular Weight: 382.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOC(=O)C(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2

Standard InChI:  InChI=1S/C22H22O6/c1-5-10-26-20(24)21(25)27-18-17(16-14(3)11-13(2)12-15(16)4)19(23)28-22(18)8-6-7-9-22/h1,11-12H,6-10H2,2-4H3

Standard InChI Key:  FTDODGRQCSINSG-UHFFFAOYSA-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: 382.41

Molecular Weight (Monoisotopic): 382.1416

AlogP: 2.91

#Rotatable Bonds: 3

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: 0.15

References

1. Liu Z, Lei Q, Li Y, Xiong L, Song H, Wang Q..  (2011)  Design, synthesis, structure, and acaricidal/insecticidal activity of novel spirocyclic tetronic acid derivatives containing an oxalyl moiety.,  59  (23): [PMID:22044426] [10.1021/jf203722z]

Source

Source(1):

• Scientific Literature