ID: ALA5288055

Max Phase: Preclinical

Molecular Formula: C62H100O24

Molecular Weight: 1229.46

Representations

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]3OC(=O)CCC(=O)O)[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/C62H100O24/c1-31-17-16-18-42(63)45(75-13)27-47(82-59(71)35(5)25-33(3)23-32(2)24-34(4)43(20-19-31)83-60-56(84-49(66)22-21-48(64)65)54(69)55(77-15)39(9)80-60)57(70)62(73)37(7)52(67)36(6)44(86-62)26-41(30-74-12)81-51-29-61(11,72)58(40(10)79-51)85-50-28-46(76-14)53(68)38(8)78-50/h17,19-20,23-25,34,36-47,50-58,60,63,67-70,72-73H,16,18,21-22,26-30H2,1-15H3,(H,64,65)/b20-19+,31-17+,32-24+,33-23+,35-25+/t34-,36+,37-,38-,39+,40+,41-,42+,43-,44-,45+,46-,47+,50+,51+,52+,53-,54-,55+,56+,57-,58+,60+,61+,62-/m1/s1

Standard InChI Key:  XHVDIEWSKYALRW-NYRQTFLDSA-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: 1229.46

Molecular Weight (Monoisotopic): 1228.6605

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