ID: ALA264188

Max Phase: Preclinical

Molecular Formula: C50H75NO14

Molecular Weight: 914.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(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](NC(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/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/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:  ZKWQQXZUCOBISE-BTUYMBSXSA-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: 914.14

Molecular Weight (Monoisotopic): 913.5188

AlogP: 5.52

#Rotatable Bonds: 9

Polar Surface Area: 178.93

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.49

CX Basic pKa:

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.19

Np Likeness Score: 2.13

References

1. Mrozik H, Eskola P, Arison BH, Linn BO, Lusi A, Matzuk A, Shih TL, Tischler M, Waksmunski FS, Wyvratt MJ, Blizzard TA, Margiatto GM, Fisher MH, Shoop WL, Egerton JR.  (1995)  4-Deoxy-4-aminoavermectins with potent broad spectrum antiparasitic activities,  5  (20): [10.1016/0960-894X(95)00424-R]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays