ID: ALA2368233

Max Phase: Preclinical

Molecular Formula: C49H73NO15

Molecular Weight: 916.12

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(N)=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/C49H73NO15/c1-11-25(2)42-28(5)17-18-48(65-42)23-34-20-33(64-48)16-15-27(4)41(26(3)13-12-14-32-24-57-45-40(51)29(6)19-35(46(52)60-34)49(32,45)54)61-38-21-36(55-9)43(30(7)58-38)62-39-22-37(56-10)44(31(8)59-39)63-47(50)53/h12-15,17-19,25-26,28,30-31,33-45,51,54H,11,16,20-24H2,1-10H3,(H2,50,53)/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36+,37+,38-,39-,40+,41-,42+,43-,44-,45+,48+,49+/m0/s1

Standard InChI Key:  CSLPBJDVEWUTKI-GZWVGPPUSA-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: 916.12

Molecular Weight (Monoisotopic): 915.4980

AlogP: 5.48

#Rotatable Bonds: 9

Polar Surface Area: 202.15

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.55

CX Basic pKa:

CX LogP: 5.96

CX LogD: 5.96

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.19

Np Likeness Score: 2.26

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