3,6-Dibenzyl-5-methyl-1H-pyrazin-2-one

ID: ALA443794

Chembl Id: CHEMBL443794

PubChem CID: 10565431

Max Phase: Preclinical

Molecular Formula: C19H18N2O

Molecular Weight: 290.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(Cc2ccccc2)c(O)nc1Cc1ccccc1

Standard InChI:  InChI=1S/C19H18N2O/c1-14-17(12-15-8-4-2-5-9-15)21-19(22)18(20-14)13-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,21,22)

Standard InChI Key:  JWGCXKPKEBPFNG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA443794

   Sorazinone B

Molecule Features

Natural Product: Yes

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: 290.37

Molecular Weight (Monoisotopic): 290.1419

AlogP: 3.67

#Rotatable Bonds: 4

Polar Surface Area: 46.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.91

CX Basic pKa: 1.09

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: -0.38

References

1. Okada Y, Tsuda Y, Wanaka K, Tada M, Okamoto U, Okamoto S, Hijikata-Okunomiya A, Bokonyi G, Szende B, Keri G..  (2000)  Development of plasmin and plasma kallikrein selective inhibitors and their effect on M1 (melanoma) and HT29 cell lines.,  10  (19): [PMID:11012033] [10.1016/s0960-894x(00)00431-5]

2. Jansen R, Sood S, Mohr KI, Kunze B, Irschik H, Stadler M, Müller R..  (2014)  Nannozinones and sorazinones, unprecedented pyrazinones from myxobacteria.,  77  (11): [PMID:25397992] [10.1021/np500632c]

Source

Source(1):

• Scientific Literature