ID: ALA2368232

Max Phase: Preclinical

Molecular Formula: C51H77NO15

Molecular Weight: 944.17

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)N(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/C51H77NO15/c1-13-27(2)44-30(5)19-20-50(67-44)25-36-22-35(66-50)18-17-29(4)43(28(3)15-14-16-34-26-59-47-42(53)31(6)21-37(48(54)62-36)51(34,47)56)63-40-23-38(57-11)45(32(7)60-40)64-41-24-39(58-12)46(33(8)61-41)65-49(55)52(9)10/h14-17,19-21,27-28,30,32-33,35-47,53,56H,13,18,22-26H2,1-12H3/b15-14+,29-17+,34-16+/t27-,28-,30-,32-,33-,35+,36-,37-,38+,39+,40-,41-,42+,43-,44+,45-,46-,47+,50+,51+/m0/s1

Standard InChI Key:  IHPFNQAPMQUIBS-YXWSWCTLSA-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: 944.17

Molecular Weight (Monoisotopic): 943.5293

AlogP: 6.08

#Rotatable Bonds: 9

Polar Surface Area: 179.37

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.55

CX Basic pKa:

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 0

Heavy Atoms: 67

QED Weighted: 0.20

Np Likeness Score: 2.02

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