ID: ALA3326864

Max Phase: Preclinical

Molecular Formula: C20H24BrNO3

Molecular Weight: 406.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc(Br)c1O

Standard InChI:  InChI=1S/C20H24BrNO3/c1-25-17-8-12(7-16(21)19(17)24)2-3-18(23)22-20-9-13-4-14(10-20)6-15(5-13)11-20/h2-3,7-8,13-15,24H,4-6,9-11H2,1H3,(H,22,23)/b3-2+

Standard InChI Key:  NXIJIJPNKJBKJS-NSCUHMNNSA-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: 406.32

Molecular Weight (Monoisotopic): 405.0940

AlogP: 4.26

#Rotatable Bonds: 4

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.59

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.92

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -0.07

References

1. Chen HZ, Chen YB, Lv YP, Zeng F, Zhang J, Zhou YL, Li HB, Chen LF, Zhou BJ, Gao JR, Xia CN..  (2014)  Synthesis and antitumor activity of feruloyl and caffeoyl derivatives.,  24  (18): [PMID:25160837] [10.1016/j.bmcl.2014.08.024]

Source

Source(1):

• Scientific Literature