ID: ALA3427379

Max Phase: Preclinical

Molecular Formula: C21H23NO7

Molecular Weight: 401.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1oc2cc(OC)ccc2c1Nc1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C21H23NO7/c1-6-28-21(23)20-18(14-8-7-13(24-2)11-15(14)29-20)22-12-9-16(25-3)19(27-5)17(10-12)26-4/h7-11,22H,6H2,1-5H3

Standard InChI Key:  MLWGZKCWNNMBND-UHFFFAOYSA-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: 401.42

Molecular Weight (Monoisotopic): 401.1475

AlogP: 4.39

#Rotatable Bonds: 8

Polar Surface Area: 88.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.47

References

1. Romagnoli R, Baraldi PG, Salvador MK, Prencipe F, Lopez-Cara C, Schiaffino Ortega S, Brancale A, Hamel E, Castagliuolo I, Mitola S, Ronca R, Bortolozzi R, Porcù E, Basso G, Viola G..  (2015)  Design, synthesis, in vitro, and in vivo anticancer and antiangiogenic activity of novel 3-arylaminobenzofuran derivatives targeting the colchicine site on tubulin.,  58  (7): [PMID:25785605] [10.1021/acs.jmedchem.5b00155]

Source

Source(1):

• Scientific Literature