ID: ALA5277987

Max Phase: Preclinical

Molecular Formula: C44H72O13

Molecular Weight: 809.05

Representations

Canonical SMILES:  COC[C@H](O)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

Standard InChI:  InChI=1S/C44H72O13/c1-25-14-12-13-15-34(52-10)22-35(23-44(50)31(7)38(46)30(6)37(57-44)21-33(45)24-51-9)55-42(49)29(5)20-27(3)18-26(2)19-28(4)36(17-16-25)56-43-40(48)39(47)41(53-11)32(8)54-43/h14,16-20,28,30-41,43,45-48,50H,12-13,15,21-24H2,1-11H3/b17-16+,25-14+,26-19+,27-18+,29-20+/t28-,30+,31-,32+,33-,34-,35+,36-,37-,38+,39+,40+,41-,43+,44+/m1/s1

Standard InChI Key:  GGXHGNNMBHOQLR-QVWWBVJRSA-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: 809.05

Molecular Weight (Monoisotopic): 808.4973

AlogP: 4.84

#Rotatable Bonds: 10

Polar Surface Area: 182.83

Molecular Species: NEUTRAL

HBA: 13

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 0

Heavy Atoms: 57

QED Weighted: 0.19

Np Likeness Score: 2.13

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