ID: ALA2376778

Max Phase: Preclinical

Molecular Formula: C41H59NO7

Molecular Weight: 677.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@H]5[C@](C(=O)Nc6ccccc6CO)(CC[C@@H](C)[C@@]5(C)O)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(C)=O

Standard InChI:  InChI=1S/C41H59NO7/c1-25-15-20-41(35(46)42-30-12-10-9-11-28(30)23-43)22-21-38(6)29(34(41)40(25,8)47)13-14-32-36(4)18-17-33(49-27(3)45)37(5,24-48-26(2)44)31(36)16-19-39(32,38)7/h9-13,25,31-34,43,47H,14-24H2,1-8H3,(H,42,46)/t25-,31-,32-,33+,34-,36+,37+,38-,39-,40-,41+/m1/s1

Standard InChI Key:  LPNMFJRSRQLPBH-AFCZYSQESA-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: 677.92

Molecular Weight (Monoisotopic): 677.4292

AlogP: 7.36

#Rotatable Bonds: 6

Polar Surface Area: 122.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.24

CX Basic pKa:

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.21

Np Likeness Score: 2.23

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