ID: ALA2368240

Max Phase: Preclinical

Molecular Formula: C52H76O17

Molecular Weight: 973.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@@H](OC(=O)CCC(=O)O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

Standard InChI:  InChI=1S/C52H76O17/c1-11-27(2)46-30(5)19-20-51(69-46)25-36-22-35(68-51)16-15-29(4)45(28(3)13-12-14-34-26-61-49-44(56)31(6)21-37(50(57)64-36)52(34,49)58)66-42-24-39(60-10)48(33(8)63-42)67-43-23-38(59-9)47(32(7)62-43)65-41(55)18-17-40(53)54/h12-15,19-21,27-28,30,32-33,35-39,42-49,56,58H,11,16-18,22-26H2,1-10H3,(H,53,54)/b13-12+,29-15+,34-14+/t27-,28-,30-,32-,33-,35+,36-,37-,38+,39+,42-,43-,44+,45-,46+,47-,48-,49+,51+,52+/m0/s1

Standard InChI Key:  MESYMBMWAHSLQZ-MBMVUBOVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 973.16

Molecular Weight (Monoisotopic): 972.5083

AlogP: 5.79

#Rotatable Bonds: 12

Polar Surface Area: 213.43

Molecular Species: ACID

HBA: 16

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.04

CX Basic pKa:

CX LogP: 6.11

CX LogD: 2.98

Aromatic Rings: 0

Heavy Atoms: 69

QED Weighted: 0.16

Np Likeness Score: 2.14

References

1. Mrozik H, Eskola P, Fisher MH, Egerton JR, Cifelli S, Ostlind DA..  (1982)  Avermectin acyl derivatives with anthelmintic activity.,  25  (6): [PMID:7097720] [10.1021/jm00348a010]

Source

Source(1):

• Scientific Literature