ID: ALA253679

Max Phase: Preclinical

Molecular Formula: C19H21NO3

Molecular Weight: 311.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(OC)c1C(=O)/C=C/c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C19H21NO3/c1-20(2)15-11-8-14(9-12-15)10-13-16(21)19-17(22-3)6-5-7-18(19)23-4/h5-13H,1-4H3/b13-10+

Standard InChI Key:  MTMLKABTOUOAOU-JLHYYAGUSA-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: 311.38

Molecular Weight (Monoisotopic): 311.1521

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.73

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.21

References

1. Nowakowska Z..  (2007)  A review of anti-infective and anti-inflammatory chalcones.,  42  (2): [PMID:17112640] [10.1016/j.ejmech.2006.09.019]

2. Yang Y,Wei Z,Teichmann AT,Wieland FH,Wang A,Lei X,Zhu Y,Yin J,Fan T,Zhou L,Wang C,Chen L.  (2020)  Development of a novel nitric oxide (NO) production inhibitor with potential therapeutic effect on chronic inflammation.,  193  [PMID:32208222] [10.1016/j.ejmech.2020.112216]

Source

Source(1):

• Scientific Literature