ID: ALA1946988

Max Phase: Preclinical

Molecular Formula: C19H18O6

Molecular Weight: 342.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(OC)c1OC

Standard InChI:  InChI=1S/C19H18O6/c1-21-16-9-5-12(18(22-2)19(16)23-3)4-7-14(20)13-6-8-15-17(10-13)25-11-24-15/h4-10H,11H2,1-3H3/b7-4+

Standard InChI Key:  FSIMGKYEOKOUSI-QPJJXVBHSA-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: 342.35

Molecular Weight (Monoisotopic): 342.1103

AlogP: 3.34

#Rotatable Bonds: 6

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.14

References

1. Chiaradia LD, Martins PG, Cordeiro MN, Guido RV, Ecco G, Andricopulo AD, Yunes RA, Vernal J, Nunes RJ, Terenzi H..  (2012)  Synthesis, biological evaluation, and molecular modeling of chalcone derivatives as potent inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatases (PtpA and PtpB).,  55  (1): [PMID:22136336] [10.1021/jm2012062]

2. Salum LB, Altei WF, Chiaradia LD, Cordeiro MN, Canevarolo RR, Melo CP, Winter E, Mattei B, Daghestani HN, Santos-Silva MC, Creczynski-Pasa TB, Yunes RA, Yunes JA, Andricopulo AD, Day BW, Nunes RJ, Vogt A..  (2013)  Cytotoxic 3,4,5-trimethoxychalcones as mitotic arresters and cell migration inhibitors.,  63  [PMID:23524161] [10.1016/j.ejmech.2013.02.037]

Source

Source(1):

• Scientific Literature