11-((2R,8R,10S,11S)-2,8-Dihydroxy-7-oxo-11-pentyl-9-oxa-4-aza-tricyclo[6.3.1.0*1,5*]dodec-5-en-10-yl)-10-oxo-undecanoic acid

ID: ALA515684

PubChem CID: 44588273

Max Phase: Preclinical

Molecular Formula: C26H41NO7

Molecular Weight: 479.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC[C@@H]1[C@H](CC(=O)CCCCCCCCC(=O)O)O[C@]2(O)CC13C(=CC2=O)NC[C@@H]3O

Standard InChI:  InChI=1S/C26H41NO7/c1-2-3-8-12-19-20(14-18(28)11-9-6-4-5-7-10-13-24(31)32)34-26(33)17-25(19)21(15-22(26)29)27-16-23(25)30/h15,19-20,23,27,30,33H,2-14,16-17H2,1H3,(H,31,32)/t19-,20+,23+,25?,26-/m1/s1

Standard InChI Key:  VMUKONOXODRWTD-FSJJMVLZSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA515684

   11-[(2R,8R,10S,11S)-2,8-dihydroxy-7-oxo-11-pentyl-9-oxa-4-azatricyclo[6.3.1.01,5]dodec-5-en-10-yl]-10-oxoundecanoic acid

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

Calculated Properties

Molecular Weight: 479.61

Molecular Weight (Monoisotopic): 479.2883

AlogP: 3.24

#Rotatable Bonds: 15

Polar Surface Area: 133.16

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.02

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 1.23

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: 1.46

References

1. Kai K, Takeuchi J, Kataoka T, Yokoyama M, Watanabe N..  (2008)  Structure and biological activity of novel FN analogs as flowering inducers.,  16  (23): [PMID:18952445] [10.1016/j.bmc.2008.10.014]

Source

Source(1):

• Scientific Literature