ID: ALA1209130

Max Phase: Preclinical

Molecular Formula: C18H18N2O2

Molecular Weight: 294.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2CC(c3ccccc3)=NN2C(C)=O)cc1

Standard InChI:  InChI=1S/C18H18N2O2/c1-13(21)20-18(15-8-10-16(22-2)11-9-15)12-17(19-20)14-6-4-3-5-7-14/h3-11,18H,12H2,1-2H3

Standard InChI Key:  ZPDSCMQRJLPXDN-UHFFFAOYSA-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: 294.35

Molecular Weight (Monoisotopic): 294.1368

AlogP: 3.39

#Rotatable Bonds: 3

Polar Surface Area: 41.90

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.32

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.08

References

1. Lv PC, Sun J, Luo Y, Yang Y, Zhu HL..  (2010)  Design, synthesis, and structure-activity relationships of pyrazole derivatives as potential FabH inhibitors.,  20  (15): [PMID:20594840] [10.1016/j.bmcl.2010.05.105]

2. Nepali K, Singh G, Turan A, Agarwal A, Sapra S, Kumar R, Banerjee UC, Verma PK, Satti NK, Gupta MK, Suri OP, Dhar KL..  (2011)  A rational approach for the design and synthesis of 1-acetyl-3,5-diaryl-4,5-dihydro(1H)pyrazoles as a new class of potential non-purine xanthine oxidase inhibitors.,  19  (6): [PMID:21353569] [10.1016/j.bmc.2011.01.058]

3. Nepali K, Kadian K, Ojha R, Dhiman R, Garg A, Singh G, Buddhiraja A, Bedi PMS, Dhar KL.  (2012)  Effect of ring A and ring B substitution on the cytotoxic potential of pyrazole tethered chalcones,  21  (10): [10.1007/s00044-011-9824-9]

4. Raghav N, Singh M..  (2014)  SAR studies of differently functionalized chalcones based hydrazones and their cyclized derivatives as inhibitors of mammalian cathepsin B and cathepsin H.,  22  (15): [PMID:24913985] [10.1016/j.bmc.2014.05.037]

Source

Source(1):

• Scientific Literature