ID: ALA2376786

Max Phase: Preclinical

Molecular Formula: C43H61NO8

Molecular Weight: 719.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OCc1ccccc1NC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2

Standard InChI:  InChI=1S/C43H61NO8/c1-26-16-21-43(37(48)44-32-13-11-10-12-30(32)24-50-27(2)45)23-22-40(7)31(36(43)42(26,9)49)14-15-34-38(5)19-18-35(52-29(4)47)39(6,25-51-28(3)46)33(38)17-20-41(34,40)8/h10-14,26,33-36,49H,15-25H2,1-9H3,(H,44,48)/t26-,33-,34-,35+,36-,38+,39+,40-,41-,42-,43+/m1/s1

Standard InChI Key:  MSJSYERGEFOJKQ-FHWOZMFISA-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: 719.96

Molecular Weight (Monoisotopic): 719.4397

AlogP: 7.94

#Rotatable Bonds: 7

Polar Surface Area: 128.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.25

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.17

Np Likeness Score: 2.03

References

1. He YF, Nan ML, Sun JM, Meng ZJ, Li W, Zhang M..  (2013)  Design, synthesis and cytotoxicity of cell death mechanism of rotundic acid derivatives.,  23  (9): [PMID:23558236] [10.1016/j.bmcl.2013.03.005]

Source

Source(1):

• Scientific Literature