ID: ALA2041751

Max Phase: Preclinical

Molecular Formula: C15H15NO2

Molecular Weight: 241.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=C/C(=O)c2ccco2)cc1

Standard InChI:  InChI=1S/C15H15NO2/c1-16(2)13-8-5-12(6-9-13)7-10-14(17)15-4-3-11-18-15/h3-11H,1-2H3/b10-7+

Standard InChI Key:  HSRLRBJNFBZQDP-JXMROGBWSA-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: 241.29

Molecular Weight (Monoisotopic): 241.1103

AlogP: 3.24

#Rotatable Bonds: 4

Polar Surface Area: 33.45

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.72

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.61

Np Likeness Score: -0.81

References

1. Zhong H, Wees MA, Faure TD, Carrillo C, Arbiser J, Bowen JP..  (2011)  The impact of ionization States of matrix metalloproteinase inhibitors on docking-based inhibitor design.,  2  (6): [PMID:24900330] [10.1021/ml200031m]

2. Sharma P, Kumar S, Ali F, Anthal S, Gupta VK, Khan IA, Singh S, Sangwan PL, Suri KA, Gupta BD, Gupta DK, Dutt P, Vishwakarma RA, Satti NK.  (2013)  Synthesis and biologic activities of some novel heterocyclic chalcone derivatives,  22  (8): [10.1007/s00044-012-0401-7]

Source

Source(1):

• Scientific Literature