ID: ALA2402027

Max Phase: Preclinical

Molecular Formula: C19H22N2O5

Molecular Weight: 358.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)n(C)c(=O)n2Cc1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C19H22N2O5/c1-20-15-10-13(23-2)6-7-14(15)21(19(20)22)11-12-8-16(24-3)18(26-5)17(9-12)25-4/h6-10H,11H2,1-5H3

Standard InChI Key:  NOEWIJLTGNWIEG-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: 358.39

Molecular Weight (Monoisotopic): 358.1529

AlogP: 2.42

#Rotatable Bonds: 6

Polar Surface Area: 63.85

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -0.71

References

1. Sun Y, Pandit B, Chettiar SN, Etter JP, Lewis A, Johnsamuel J, Li PK..  (2013)  Design, synthesis and biological studies of novel tubulin inhibitors.,  23  (15): [PMID:23790539] [10.1016/j.bmcl.2013.04.078]

Source

Source(1):

• Scientific Literature