ID: ALA499030

Max Phase: Preclinical

Molecular Formula: C30H44O7

Molecular Weight: 516.68

Molecule Type: Small molecule

Representations

Synonyms (1): Milbemectin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C1=C\C[C@@H]2C[C@@H](C[C@]3(CC[C@H](C)[C@@H](C)O3)O2)OC(=O)[C@@H]2CC[C@@H](O)[C@H]3OC/C(=C\C=C\[C@H](C)C1)[C@]32O

Standard InChI:  InChI=1S/C30H44O7/c1-18-6-5-7-22-17-34-27-26(31)11-10-25(30(22,27)33)28(32)35-24-15-23(9-8-19(2)14-18)37-29(16-24)13-12-20(3)21(4)36-29/h5-8,18,20-21,23-27,31,33H,9-17H2,1-4H3/b6-5+,19-8+,22-7+/t18-,20-,21+,23+,24-,25-,26+,27+,29-,30+/m0/s1

Standard InChI Key:  YCVABLHKZBLQCC-WZBKEDBGSA-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: 516.68

Molecular Weight (Monoisotopic): 516.3087

AlogP: 4.37

#Rotatable Bonds: 0

Polar Surface Area: 94.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa:

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: 2.65

References

1. Takaishi K, Izumi M, Baba N, Kawazu K, Nakajima S..  (2008)  Synthesis and biological evaluation of alkoxycoumarins as novel nematicidal constituents.,  18  (20): [PMID:18793855] [10.1016/j.bmcl.2008.08.102]

2. Besard L, Mommaerts V, Vandeven J, Cuvelier X, Sterk G, Smagghe G..  (2010)  Compatibility of traditional and novel acaricides with bumblebees (Bombus terrestris): a first laboratory assessment of toxicity and sublethal effects.,  66  (7): [PMID:20309850] [10.1002/ps.1943]

Source

Source(1):

• Scientific Literature