ID: ALA152450

Max Phase: Preclinical

Molecular Formula: C25H31NO7

Molecular Weight: 457.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21

Standard InChI:  InChI=1S/C25H31NO7/c1-6-7-12-33-25(28)26-18-10-8-15-13-21(30-3)23(31-4)24(32-5)22(15)16-9-11-20(29-2)19(27)14-17(16)18/h9,11,13-14,18H,6-8,10,12H2,1-5H3,(H,26,28)/t18-/m0/s1

Standard InChI Key:  KUFXVLICFZTOEW-SFHVURJKSA-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: 457.52

Molecular Weight (Monoisotopic): 457.2101

AlogP: 4.26

#Rotatable Bonds: 8

Polar Surface Area: 92.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.87

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: 0.54

References

1. Muzaffar A, Brossi A, Lin CM, Hamel E..  (1990)  Antitubulin effects of derivatives of 3-demethylthiocolchicine, methylthio ethers of natural colchicinoids, and thioketones derived from thiocolchicine. Comparison with colchicinoids.,  33  (2): [PMID:2299625] [10.1021/jm00164a015]

Source

Source(1):

• Scientific Literature