US8497385, 19B.2

ID: ALA3674586

Chembl Id: CHEMBL3674586

PubChem CID: 16090914

Max Phase: Preclinical

Molecular Formula: C48H74O15

Molecular Weight: 891.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)O[C@H]1/C(=C/C(=O)OC)C[C@H]2C[C@H](CO)OC(=O)C[C@H](O)CCO[C@H](c3ccc(CCCOCCOCC)cc3)C[C@@H]3CCO[C@H](/C=C/C(C)(C)[C@]1(O)O2)O3

Standard InChI:  InChI=1S/C48H74O15/c1-6-8-9-10-11-14-42(51)62-46-36(29-43(52)55-5)28-39-31-40(33-49)60-44(53)30-37(50)20-24-58-41(35-17-15-34(16-18-35)13-12-23-57-27-26-56-7-2)32-38-21-25-59-45(61-38)19-22-47(3,4)48(46,54)63-39/h15-19,22,29,37-41,45-46,49-50,54H,6-14,20-21,23-28,30-33H2,1-5H3/b22-19+,36-29+/t37-,38+,39+,40-,41+,45+,46+,48-/m1/s1

Standard InChI Key:  YCHHXTOJCHUHFE-PWYHEOJDSA-N

Alternative Forms

1. Parent:

   

   ALA3674586

   [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-11-[4-[3-(2-ethoxyethoxy)propyl]phenyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-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: 891.10

Molecular Weight (Monoisotopic): 890.5028

AlogP: 6.13

#Rotatable Bonds: 18

Polar Surface Area: 194.97

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.64

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 6.10

Aromatic Rings: 1

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 1.06

References

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

Source

Source(1):

• BindingDB Database