ID: ALA2368231

Max Phase: Preclinical

Molecular Formula: C52H77NO16

Molecular Weight: 972.18

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)CNC(C)=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/C52H77NO16/c1-12-27(2)46-30(5)18-19-51(69-46)24-37-21-36(68-51)17-16-29(4)45(28(3)14-13-15-35-26-61-49-44(56)31(6)20-38(50(57)64-37)52(35,49)58)66-42-23-40(60-11)48(33(8)63-42)67-43-22-39(59-10)47(32(7)62-43)65-41(55)25-53-34(9)54/h13-16,18-20,27-28,30,32-33,36-40,42-49,56,58H,12,17,21-26H2,1-11H3,(H,53,54)/b14-13+,29-16+,35-15+/t27-,28-,30-,32-,33-,36+,37-,38-,39+,40+,42-,43-,44+,45-,46+,47-,48-,49+,51+,52+/m0/s1

Standard InChI Key:  QJKUBNBLNNLJHF-NBLHFIHKSA-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: 972.18

Molecular Weight (Monoisotopic): 971.5242

AlogP: 5.06

#Rotatable Bonds: 11

Polar Surface Area: 205.23

Molecular Species: NEUTRAL

HBA: 16

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.18

CX Basic pKa:

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 0

Heavy Atoms: 69

QED Weighted: 0.18

Np Likeness Score: 2.00

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