Apoptolidin B

ID: ALA5272182

Chembl Id: CHEMBL5272182

Max Phase: Preclinical

Molecular Formula: C58H96O20

Molecular Weight: 1113.39

Names and Identifiers

Canonical SMILES:  COC[C@@H](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)CCC/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)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/C58H96O20/c1-30-18-16-17-19-40(68-13)25-45(75-55(64)34(5)24-32(3)22-31(2)23-33(4)42(21-20-30)76-56-51(62)50(61)52(70-15)38(9)73-56)53(63)58(66)36(7)48(59)35(6)43(78-58)26-41(29-67-12)74-47-28-57(11,65)54(39(10)72-47)77-46-27-44(69-14)49(60)37(8)71-46/h18,20-24,33,35-54,56,59-63,65-66H,16-17,19,25-29H2,1-15H3/b21-20+,30-18+,31-23+,32-22+,34-24+/t33-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1

Standard InChI Key:  CBFPSWROKQDVMQ-HETPTNIESA-N

Alternative Forms

1. Parent:

   

   ALA5272182

   ---

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: 1113.39

Molecular Weight (Monoisotopic): 1112.6495

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]

2. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature