Apoptolidin D

ID: ALA5288536

Chembl Id: CHEMBL5288536

Max Phase: Preclinical

Molecular Formula: C57H94O21

Molecular Weight: 1115.36

Names and Identifiers

Canonical SMILES:  COC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/C=C(C)/C=C/[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)/C=C/C=C(C)/C=C(\C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1

Standard InChI:  InChI=1S/C57H94O21/c1-29-17-16-20-39(58)42(68-12)25-44(75-54(64)32(4)23-30(2)18-15-19-31(3)40(22-21-29)76-55-50(62)49(61)51(70-14)36(8)73-55)52(63)57(66)34(6)47(59)33(5)41(78-57)24-38(28-67-11)74-46-27-56(10,65)53(37(9)72-46)77-45-26-43(69-13)48(60)35(7)71-45/h15,17-19,21-23,31,33-53,55,58-63,65-66H,16,20,24-28H2,1-14H3/b19-15+,22-21+,29-17+,30-18+,32-23+/t31-,33+,34-,35-,36+,37+,38-,39+,40-,41-,42+,43-,44+,45+,46+,47+,48-,49+,50+,51+,52-,53+,55+,56+,57-/m1/s1

Standard InChI Key:  ONVFWWCNSIUNAP-XPKGCDIMSA-N

Alternative Forms

1. Parent:

   

   ALA5288536

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1115.36

Molecular Weight (Monoisotopic): 1114.6288

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Patel BA, D'Amico TL, Blagg BSJ..  (2020)  Natural products and other inhibitors of F₁F_O ATP synthase.,  207  [PMID:32942072] [10.1016/j.ejmech.2020.112779]

Source

Source(1):

• Scientific Literature