ID: ALA2333980

Max Phase: Preclinical

Molecular Formula: C57H109NO10

Molecular Weight: 968.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NC[C@H]1O[C@@H](OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C57H109NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(59)58-46-50-54(62)55(63)56(64)57(68-50)66-48-49(67-53(61)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-65-52(60)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50,54-57,62-64H,4-48H2,1-3H3,(H,58,59)/t49-,50-,54+,55+,56-,57-/m1/s1

Standard InChI Key:  FQQGDOIXTUYSNI-GPKCUDJCSA-N

Molecule Features

Natural Product: Yes

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: 968.50

Molecular Weight (Monoisotopic): 967.8051

AlogP: 13.83

#Rotatable Bonds: 50

Polar Surface Area: 160.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.22

CX Basic pKa:

CX LogP: 16.42

CX LogD: 16.42

Aromatic Rings: 0

Heavy Atoms: 68

QED Weighted: 0.03

Np Likeness Score: 0.45

References

1. Rohe A, Göllner C, Wichapong K, Erdmann F, Al-Mazaideh GM, Sippl W, Schmidt M..  (2013)  Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay.,  61  [PMID:22770610] [10.1016/j.ejmech.2012.06.007]

Source

Source(1):

• Scientific Literature