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)-9-hydroxy-10-oxo-undecanoic acid

ID: ALA515990

PubChem CID: 44588247

Max Phase: Preclinical

Molecular Formula: C26H41NO8

Molecular Weight: 495.61

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H41NO8/c1-2-3-7-10-17-20(13-19(29)18(28)11-8-5-4-6-9-12-24(32)33)35-26(34)16-25(17)21(14-22(26)30)27-15-23(25)31/h14,17-18,20,23,27-28,31,34H,2-13,15-16H2,1H3,(H,32,33)/t17-,18?,20+,23+,25?,26-/m1/s1

Standard InChI Key:  NEPMXECZDFCEPG-YJFXMELASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA515990

   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]-9-hydroxy-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: 495.61

Molecular Weight (Monoisotopic): 495.2832

AlogP: 2.21

#Rotatable Bonds: 15

Polar Surface Area: 153.39

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.68

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 0.04

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: 1.53

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