N-(4-(difluoromethoxy)phenethyl)-2-(8-methyl-4-oxoquinazolin-3(4H)-yl)acetamide

ID: ALA3787204

Chembl Id: CHEMBL3787204

Cas Number: 930565-47-2

PubChem CID: 17421069

Max Phase: Preclinical

Molecular Formula: C20H19F2N3O3

Molecular Weight: 387.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc2c(=O)n(CC(=O)NCCc3ccc(OC(F)F)cc3)cnc12

Standard InChI:  InChI=1S/C20H19F2N3O3/c1-13-3-2-4-16-18(13)24-12-25(19(16)27)11-17(26)23-10-9-14-5-7-15(8-6-14)28-20(21)22/h2-8,12,20H,9-11H2,1H3,(H,23,26)

Standard InChI Key:  WEUURVDRAOHVLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3787204

   N-{2-[4-(difluoromethoxy)phenyl]ethyl}-2-(8-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

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

Calculated Properties

Molecular Weight: 387.39

Molecular Weight (Monoisotopic): 387.1394

AlogP: 2.67

#Rotatable Bonds: 7

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.92

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.70

References

1. Schenkel LB, Olivieri PR, Boezio AA, Deak HL, Emkey R, Graceffa RF, Gunaydin H, Guzman-Perez A, Lee JH, Teffera Y, Wang W, Youngblood BD, Yu VL, Zhang M, Gavva NR, Lehto SG, Geuns-Meyer S..  (2016)  Optimization of a Novel Quinazolinone-Based Series of Transient Receptor Potential A1 (TRPA1) Antagonists Demonstrating Potent in Vivo Activity.,  59  (6): [PMID:26942860] [10.1021/acs.jmedchem.6b00039]

Source

Source(1):

• Scientific Literature