US8497385, 19B.4

ID: ALA3674588

Chembl Id: CHEMBL3674588

PubChem CID: 16090915

Max Phase: Preclinical

Molecular Formula: C55H86O13

Molecular Weight: 955.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC/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/C55H86O13/c1-6-8-10-12-13-14-15-16-17-18-20-21-23-41-25-27-42(28-26-41)48-39-45-31-34-64-52(66-45)29-32-54(3,4)55(61)53(67-49(58)24-22-19-11-9-7-2)43(36-50(59)62-5)35-46(68-55)38-47(40-56)65-51(60)37-44(57)30-33-63-48/h21,23,25-29,32,36,44-48,52-53,56-57,61H,6-20,22,24,30-31,33-35,37-40H2,1-5H3/b23-21+,32-29+,43-36+/t44-,45+,46+,47-,48+,52+,53+,55-/m1/s1

Standard InChI Key:  RTUFKLRSASBFEZ-GBDNGHQASA-N

Alternative Forms

1. Parent:

   

   ALA3674588

   [(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-[4-[(E)-tetradec-1-enyl]phenyl]-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: 955.28

Molecular Weight (Monoisotopic): 954.6068

AlogP: 10.47

#Rotatable Bonds: 22

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: 11.19

CX LogD: 11.19

Aromatic Rings: 1

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: 1.26

References

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

Source

Source(1):

• BindingDB Database