ID: ALA2368238

Max Phase: Preclinical

Molecular Formula: C52H76O16

Molecular Weight: 957.16

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(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](OC(C)=O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

Standard InChI:  InChI=1S/C52H76O16/c1-13-27(2)45-30(5)19-20-51(68-45)25-38-22-37(67-51)18-17-29(4)44(28(3)15-14-16-36-26-59-49-46(62-34(9)53)31(6)21-39(50(55)64-38)52(36,49)56)65-42-24-41(58-12)48(33(8)61-42)66-43-23-40(57-11)47(32(7)60-43)63-35(10)54/h14-17,19-21,27-28,30,32-33,37-49,56H,13,18,22-26H2,1-12H3/b15-14+,29-17+,36-16+/t27-,28-,30-,32-,33-,37+,38-,39-,40+,41+,42-,43-,44-,45+,46+,47-,48-,49+,51+,52+/m0/s1

Standard InChI Key:  BJKYXUBVAOZFSM-CQNXJTQUSA-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: 957.16

Molecular Weight (Monoisotopic): 956.5133

AlogP: 6.52

#Rotatable Bonds: 10

Polar Surface Area: 182.20

Molecular Species: NEUTRAL

HBA: 16

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.60

CX Basic pKa:

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 0

Heavy Atoms: 68

QED Weighted: 0.14

Np Likeness Score: 2.10

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