ID: ALA2368237

Max Phase: Preclinical

Molecular Formula: C53H80O15

Molecular Weight: 957.21

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)C(C)(C)C)[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/C53H80O15/c1-14-28(2)45-31(5)20-21-52(68-45)26-37-23-36(67-52)19-18-30(4)44(29(3)16-15-17-35-27-60-48-43(54)32(6)22-38(49(55)63-37)53(35,48)57)64-41-24-39(58-12)46(33(7)61-41)65-42-25-40(59-13)47(34(8)62-42)66-50(56)51(9,10)11/h15-18,20-22,28-29,31,33-34,36-48,54,57H,14,19,23-27H2,1-13H3/b16-15+,30-18+,35-17+/t28-,29-,31-,33-,34-,36+,37-,38-,39+,40+,41-,42-,43+,44-,45+,46-,47-,48+,52+,53+/m0/s1

Standard InChI Key:  STVCRRAYVFDTET-NAZCVGHLSA-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: 957.21

Molecular Weight (Monoisotopic): 956.5497

AlogP: 6.97

#Rotatable Bonds: 9

Polar Surface Area: 176.13

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.55

CX Basic pKa:

CX LogP: 8.09

CX LogD: 8.09

Aromatic Rings: 0

Heavy Atoms: 68

QED Weighted: 0.18

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