(1S,3S,7S,10R,11S,12S,16R)-7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-methyl-2-(6-methyl-pyridin-2-yl)-vinyl]-4,17-dioxa-bicyclo[14.1.0]heptadecane-5,9-dione

ID: ALA364897

PubChem CID: 44403671

Max Phase: Preclinical

Molecular Formula: C29H43NO6

Molecular Weight: 501.66

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=C\c1cccc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1

Standard InChI:  InChI=1S/C29H43NO6/c1-17-10-9-13-29(7)24(36-29)15-22(18(2)14-21-12-8-11-19(3)30-21)35-25(32)16-23(31)28(5,6)27(34)20(4)26(17)33/h8,11-12,14,17,20,22-24,26,31,33H,9-10,13,15-16H2,1-7H3/b18-14+/t17-,20+,22-,23-,24-,26-,29+/m0/s1

Standard InChI Key:  VUJDGGBIUGUISV-APKHOTFHSA-N

Molfile:  

     RDKit          2D

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    3.9917    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9958    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1292    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1417    2.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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  9 13  1  1
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  3 37  1  6
M  END

Associated Targets(Human)

1A9 (618 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
1A9/ptx-10 (150 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
1A9/ptx-22 (54 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TUBB4B Tclin Tubulin beta-2 chain (26 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 501.66Molecular Weight (Monoisotopic): 501.3090AlogP: 4.42#Rotatable Bonds: 2
Polar Surface Area: 109.25Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.36CX LogP: 4.25CX LogD: 4.25
Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.46Np Likeness Score: 2.07

References

1. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]
2. Nicolaou KC..  (2005)  Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry.,  48  (18): [PMID:16134928] [10.1021/jm050524f]

Source