ID: ALA438563

Max Phase: Preclinical

Molecular Formula: C26H33NO7

Molecular Weight: 471.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H33NO7/c1-7-8-13-34-26(29)27(2)19-11-9-16-14-22(31-4)24(32-5)25(33-6)23(16)17-10-12-21(30-3)20(28)15-18(17)19/h10,12,14-15,19H,7-9,11,13H2,1-6H3/t19-/m0/s1

Standard InChI Key:  VNOPMQKFGPXEJG-IBGZPJMESA-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: 471.55

Molecular Weight (Monoisotopic): 471.2257

AlogP: 4.60

#Rotatable Bonds: 8

Polar Surface Area: 83.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: 0.50

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