ID: ALA62070

Max Phase: Preclinical

Molecular Formula: C20H23NO4

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)c2ccc(N(C)C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H23NO4/c1-21(2)16-9-7-15(8-10-16)17(22)11-6-14-12-18(23-3)20(25-5)19(13-14)24-4/h6-13H,1-5H3/b11-6+

Standard InChI Key:  VIFRKOWCKUMHOG-IZZDOVSWSA-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: 341.41

Molecular Weight (Monoisotopic): 341.1627

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 48.00

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: 3.47

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.20

References

1. Edwards ML, Stemerick DM, Sunkara PS..  (1990)  Chalcones: a new class of antimitotic agents.,  33  (7): [PMID:2362275] [10.1021/jm00169a021]

2. Kovar SE, Fourman C, Kinstedt C, Williams B, Morris C, Cho KJ, Ketcha DM..  (2020)  Chalcones bearing a 3,4,5-trimethoxyphenyl motif are capable of selectively inhibiting oncogenic K-Ras signaling.,  30  (11): [PMID:32276831] [10.1016/j.bmcl.2020.127144]

Source

Source(1):

• Scientific Literature