ID: ALA5278540

Max Phase: Preclinical

Molecular Formula: C21H21BrO5

Molecular Weight: 433.30

Representations

Canonical SMILES:  COc1ccc2c(c1)CC/C(=C\c1cc(OC)c(OC)c(OC)c1Br)C2=O

Standard InChI:  InChI=1S/C21H21BrO5/c1-24-15-7-8-16-12(10-15)5-6-13(19(16)23)9-14-11-17(25-2)20(26-3)21(27-4)18(14)22/h7-11H,5-6H2,1-4H3/b13-9+

Standard InChI Key:  TXMCLXFXVUNVCT-UKTHLTGXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 433.30

Molecular Weight (Monoisotopic): 432.0572

AlogP: 4.70

#Rotatable Bonds: 5

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: 0.05

References

1. Qin HL, Leng J, Zhang CP, Jantan I, Amjad MW, Sher M, Naeem-Ul-Hassan M, Hussain MA, Bukhari SN..  (2016)  Synthesis of α,β-Unsaturated Carbonyl-Based Compounds, Oxime and Oxime Ether Analogs as Potential Anticancer Agents for Overcoming Cancer Multidrug Resistance by Modulation of Efflux Pumps in Tumor Cells.,  59  (7): [PMID:27010345] [10.1021/acs.jmedchem.6b00276]

Source

Source(1):

• Scientific Literature