ID: ALA351881

Max Phase: Preclinical

Molecular Formula: C20H21NO5

Molecular Weight: 355.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(O)cc2c(c1OC)-c1cccc(=O)cc1[C@@H](NC(C)=O)CC2

Standard InChI:  InChI=1S/C20H21NO5/c1-11(22)21-16-8-7-12-9-17(24)19(25-2)20(26-3)18(12)14-6-4-5-13(23)10-15(14)16/h4-6,9-10,16,24H,7-8H2,1-3H3,(H,21,22)/t16-/m0/s1

Standard InChI Key:  PAKCYXOVPSBSNJ-INIZCTEOSA-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: 355.39

Molecular Weight (Monoisotopic): 355.1420

AlogP: 2.56

#Rotatable Bonds: 3

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.94

CX Basic pKa: 0.08

CX LogP: 1.45

CX LogD: 1.45

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.88

Np Likeness Score: 0.96

References

1. Dumont R, Brossi A, Chignell CF, Quinn FR, Suffness M..  (1987)  A novel synthesis of colchicide and analogues from thiocolchicine and congeners: reevaluation of colchicide as a potential antitumor agent.,  30  (4): [PMID:3560165] [10.1021/jm00387a028]

Source

Source(1):

• Scientific Literature