US8497385, 19B.3

ID: ALA3674587

Chembl Id: CHEMBL3674587

PubChem CID: 16090917

Max Phase: Preclinical

Molecular Formula: C49H74O13

Molecular Weight: 871.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC/C=C/c1ccc([C@@H]2C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]4(O)O[C@@H](C/C(=C\C(=O)OC)[C@@H]4OC(=O)CCCCCCC)C[C@H](CO)OC(=O)C[C@H](O)CCO2)O3)cc1

Standard InChI:  InChI=1S/C49H74O13/c1-6-8-10-12-14-15-17-35-19-21-36(22-20-35)42-33-39-25-28-58-46(60-39)23-26-48(3,4)49(55)47(61-43(52)18-16-13-11-9-7-2)37(30-44(53)56-5)29-40(62-49)32-41(34-50)59-45(54)31-38(51)24-27-57-42/h15,17,19-23,26,30,38-42,46-47,50-51,55H,6-14,16,18,24-25,27-29,31-34H2,1-5H3/b17-15+,26-23+,37-30+/t38-,39+,40+,41-,42+,46+,47+,49-/m1/s1

Standard InChI Key:  NUOLUCFREWSUJS-HAZNJANKSA-N

Alternative Forms

1. Parent:

   

   ALA3674587

   [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-11-[4-[(E)-oct-1-enyl]phenyl]-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate

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: 871.12

Molecular Weight (Monoisotopic): 870.5129

AlogP: 8.13

#Rotatable Bonds: 16

Polar Surface Area: 176.51

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.64

CX Basic pKa: ┄

CX LogP: 8.53

CX LogD: 8.53

Aromatic Rings: 1

Heavy Atoms: 62

QED Weighted: 0.05

Np Likeness Score: 1.38

References

1.  (2013)  Bryostatin analogues, synthetic methods and uses, 

Source

Source(1):

• BindingDB Database