ID: ALA2368230

Max Phase: Preclinical

Molecular Formula: C56H86O15

Molecular Weight: 999.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H]([C@@H](C)CC)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@]54O)C[C@H]2OC)C[C@H]1OC

Standard InChI:  InChI=1S/C56H86O15/c1-12-14-15-16-17-21-45(57)67-51-37(8)64-47(28-43(51)61-10)69-52-38(9)65-46(29-44(52)62-11)68-49-33(4)19-18-20-39-31-63-53-48(58)36(7)26-42(56(39,53)60)54(59)66-41-27-40(23-22-34(49)5)70-55(30-41)25-24-35(6)50(71-55)32(3)13-2/h18-20,22,24-26,32-33,35,37-38,40-44,46-53,58,60H,12-17,21,23,27-31H2,1-11H3/b19-18+,34-22+,39-20+/t32-,33-,35-,37-,38-,40+,41-,42-,43+,44+,46-,47-,48+,49-,50+,51-,52-,53+,55+,56+/m0/s1

Standard InChI Key:  MAERDMOPYWCOMO-FURJRFJJSA-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: 999.29

Molecular Weight (Monoisotopic): 998.5967

AlogP: 8.29

#Rotatable Bonds: 15

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: 9.21

CX LogD: 9.21

Aromatic Rings: 0

Heavy Atoms: 71

QED Weighted: 0.09

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