ID: ALA2368227

Max Phase: Preclinical

Molecular Formula: C50H74O15

Molecular Weight: 915.13

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](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2

Standard InChI:  InChI=1S/C50H74O15/c1-12-26(2)44-29(5)18-19-49(65-44)24-36-21-35(64-49)17-16-28(4)43(27(3)14-13-15-34-25-57-47-42(52)30(6)20-37(48(53)61-36)50(34,47)54)62-40-23-39(56-11)46(32(8)59-40)63-41-22-38(55-10)45(31(7)58-41)60-33(9)51/h13-16,18-20,26-27,29,31-32,35-47,52,54H,12,17,21-25H2,1-11H3/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38+,39+,40-,41-,42+,43-,44+,45-,46-,47+,49+,50+/m0/s1

Standard InChI Key:  XMEWKAUPWNQJCI-PXCKUDLHSA-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: 915.13

Molecular Weight (Monoisotopic): 914.5028

AlogP: 5.95

#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: 6.29

CX LogD: 6.29

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.21

Np Likeness Score: 2.29

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