ID: ALA1473392

Max Phase: Preclinical

Molecular Formula: C18H19FN4O2

Molecular Weight: 342.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1cc2c(cc1NC(=O)c1ccc(F)cc1)n(C)c(=O)n2C

Standard InChI:  InChI=1S/C18H19FN4O2/c1-21(2)14-10-16-15(22(3)18(25)23(16)4)9-13(14)20-17(24)11-5-7-12(19)8-6-11/h5-10H,1-4H3,(H,20,24)

Standard InChI Key:  WWWJNTZPXCPXAB-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: 342.37

Molecular Weight (Monoisotopic): 342.1492

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 59.27

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: 2.48

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.79

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

2. Yoshimura C, Miyafusa T, Tsumoto K..  (2013)  Identification of small-molecule inhibitors of the human S100B-p53 interaction and evaluation of their activity in human melanoma cells.,  21  (5): [PMID:23375094] [10.1016/j.bmc.2012.12.042]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays