ID: ALA2288955

Max Phase: Preclinical

Molecular Formula: C42H37NO11

Molecular Weight: 731.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc([C@@H]2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3[C@@H](OC(=O)c3cccc([N+](=O)[O-])c3)[C@H]3COC(=O)[C@H]23)cc(OC)c1OC

Standard InChI:  InChI=1S/C42H37NO11/c1-48-35-18-28(19-36(49-2)40(35)50-3)37-30-20-33(51-22-25-11-6-4-7-12-25)34(52-23-26-13-8-5-9-14-26)21-31(30)39(32-24-53-42(45)38(32)37)54-41(44)27-15-10-16-29(17-27)43(46)47/h4-21,32,37-39H,22-24H2,1-3H3/t32-,37+,38-,39+/m0/s1

Standard InChI Key:  UBBNRNVRCCQRIH-PJOJJWDTSA-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: 731.75

Molecular Weight (Monoisotopic): 731.2367

AlogP: 7.61

#Rotatable Bonds: 13

Polar Surface Area: 141.89

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.57

CX LogD: 7.57

Aromatic Rings: 5

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.45

References

1. He S, Shao Y, Fan L, Che Z, Xu H, Zhi X, Wang J, Yao X, Qu H..  (2013)  Synthesis and quantitative structure-activity relationship (QSAR) study of novel 4-acyloxypodophyllotoxin derivatives modified in the A and C rings as insecticidal agents.,  61  (3): [PMID:23278333] [10.1021/jf305011n]

Source

Source(1):

• Scientific Literature