N-(4-(6-(isopropylamino)pyrimidin-4-yl)-1,3-thiazol-2-yl)-4-[(11)C]methoxy-N-methylbenzamide

ID: ALA2063725

Chembl Id: CHEMBL2063725

PubChem CID: 56924756

Max Phase: Preclinical

Molecular Formula: C19H21N5O2S

Molecular Weight: 383.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(O[11CH3])cc3)n2)ncn1

Standard InChI:  InChI=1S/C19H21N5O2S/c1-12(2)22-17-9-15(20-11-21-17)16-10-27-19(23-16)24(3)18(25)13-5-7-14(26-4)8-6-13/h5-12H,1-4H3,(H,20,21,22)/i4-1

Standard InChI Key:  SQRKGSZJVPRTRN-NUTRPMROSA-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

Calculated Properties

Molecular Weight: 383.48

Molecular Weight (Monoisotopic): 383.1416

AlogP: 3.71

#Rotatable Bonds: 6

Polar Surface Area: 80.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.38

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.68

References

1. Fujinaga M, Yamasaki T, Yui J, Hatori A, Xie L, Kawamura K, Asagawa C, Kumata K, Yoshida Y, Ogawa M, Nengaki N, Fukumura T, Zhang MR..  (2012)  Synthesis and evaluation of novel radioligands for positron emission tomography imaging of metabotropic glutamate receptor subtype 1 (mGluR1) in rodent brain.,  55  (5): [PMID:22316010] [10.1021/jm201590g]

Source

Source(1):

• Scientific Literature