ID: ALA2181518

Max Phase: Preclinical

Molecular Formula: C19H21N5OS

Molecular Weight: 367.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc([14CH3])cc3)n2)ncn1

Standard InChI:  InChI=1S/C19H21N5OS/c1-12(2)22-17-9-15(20-11-21-17)16-10-26-19(23-16)24(4)18(25)14-7-5-13(3)6-8-14/h5-12H,1-4H3,(H,20,21,22)/i3+2

Standard InChI Key:  YWMSMVNZMJXUKI-YZRHJBSPSA-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: 367.48

Molecular Weight (Monoisotopic): 367.1467

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 71.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.38

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.85

References

1. Fujinaga M, Yamasaki T, Maeda J, Yui J, Xie L, Nagai Y, Nengaki N, Hatori A, Kumata K, Kawamura K, Zhang MR..  (2012)  Development of N-[4-[6-(isopropylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]-N-methyl-4-[11C]methylbenzamide for positron emission tomography imaging of metabotropic glutamate 1 receptor in monkey brain.,  55  (24): [PMID:23194448] [10.1021/jm301597s]

Source

Source(1):

• Scientific Literature