ID: ALA28591

Max Phase: Preclinical

Molecular Formula: C16H12O

Molecular Weight: 220.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/c2ccccc2)Cc2ccccc21

Standard InChI:  InChI=1S/C16H12O/c17-16-14(10-12-6-2-1-3-7-12)11-13-8-4-5-9-15(13)16/h1-10H,11H2/b14-10+

Standard InChI Key:  ITHXOKQJEXLMKO-GXDHUFHOSA-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: 220.27

Molecular Weight (Monoisotopic): 220.0888

AlogP: 3.51

#Rotatable Bonds: 1

Polar Surface Area: 17.07

Molecular Species:

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -0.14

References

1. Dimmock JR, Kandepu NM, Nazarali AJ, Kowalchuk TP, Motaganahalli N, Quail JW, Mykytiuk PA, Audette GF, Prasad L, Perjési P, Allen TM, Santos CL, Szydlowski J, De Clercq E, Balzarini J..  (1999)  Conformational and quantitative structure-activity relationship study of cytotoxic 2-arylidenebenzocycloalkanones.,  42  (8): [PMID:10212121] [10.1021/jm9806695]

2. Nel MS, Petzer A, Petzer JP, Legoabe LJ..  (2016)  2-Benzylidene-1-indanone derivatives as inhibitors of monoamine oxidase.,  26  (19): [PMID:27578245] [10.1016/j.bmcl.2016.08.067]

3. Shrestha A, Jin Oh H, Kim MJ, Pun NT, Magar TBT, Bist G, Choi H, Park PH, Lee ES..  (2017)  Design, synthesis, and structure-activity relationship study of halogen containing 2-benzylidene-1-indanone derivatives for inhibition of LPS-stimulated ROS production in RAW 264.7 macrophages.,  133  [PMID:28384544] [10.1016/j.ejmech.2017.03.049]

4. Kadayat TM, Banskota S, Gurung P, Bist G, Thapa Magar TB, Shrestha A, Kim JA, Lee ES..  (2017)  Discovery and structure-activity relationship studies of 2-benzylidene-2,3-dihydro-1H-inden-1-one and benzofuran-3(2H)-one derivatives as a novel class of potential therapeutics for inflammatory bowel disease.,  137  [PMID:28646757] [10.1016/j.ejmech.2017.06.018]

5.  (2015)  Small molecule inhibitors of Dusp6 and uses therefor, 

6. Huo PC,Hu Q,Shu S,Zhou QH,He RJ,Hou J,Guan XQ,Tu DZ,Hou XD,Liu P,Zhang N,Liu ZG,Ge GB.  (2021)  Design, synthesis and biological evaluation of novel chalcone-like compounds as potent and reversible pancreatic lipase inhibitors.,  29  [PMID:33214035] [10.1016/j.bmc.2020.115853]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data