ID: ALA5277369

Max Phase: Preclinical

Molecular Formula: C58H96O19

Molecular Weight: 1097.39

Representations

Canonical SMILES:  COC[C@@H](C[C@H]1O[C@@](O)(C[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/C58H96O19/c1-31-18-16-17-19-41(67-13)25-42(74-55(63)35(5)24-33(3)22-32(2)23-34(4)44(21-20-31)75-56-52(62)51(61)53(69-15)39(9)72-56)28-58(65)37(7)49(59)36(6)45(77-58)26-43(30-66-12)73-48-29-57(11,64)54(40(10)71-48)76-47-27-46(68-14)50(60)38(8)70-47/h18,20-24,34,36-54,56,59-62,64-65H,16-17,19,25-30H2,1-15H3/b21-20+,31-18+,32-23+,33-22+,35-24+/t34-,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:  UMPAUSPAGVKVQN-DDCUUZBRSA-N

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

Properties

Molecular Weight: 1097.39

Molecular Weight (Monoisotopic): 1096.6546

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