N-methyl-N-(4-(quinolin-2-ylmethoxy)phenyl)benzo[d]thiazole-6-carboxamide

ID: ALA2419561

Chembl Id: CHEMBL2419561

PubChem CID: 56596228

Max Phase: Preclinical

Molecular Formula: C25H19N3O2S

Molecular Weight: 425.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc2ncsc2c1)c1ccc(OCc2ccc3ccccc3n2)cc1

Standard InChI:  InChI=1S/C25H19N3O2S/c1-28(25(29)18-7-13-23-24(14-18)31-16-26-23)20-9-11-21(12-10-20)30-15-19-8-6-17-4-2-3-5-22(17)27-19/h2-14,16H,15H2,1H3

Standard InChI Key:  BICHSLQLADHMRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2419561

   N-methyl-N-[4-(quinolin-2-ylmethoxy)phenyl]-1,3-benzothiazole-6-carboxamide

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: 425.51

Molecular Weight (Monoisotopic): 425.1198

AlogP: 5.70

#Rotatable Bonds: 5

Polar Surface Area: 55.32

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.19

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.68

References

1. Kilburn JP, Kehler J, Langgård M, Erichsen MN, Leth-Petersen S, Larsen M, Christoffersen CT, Nielsen J..  (2013)  N-Methylanilide and N-methylbenzamide derivatives as phosphodiesterase 10A (PDE10A) inhibitors.,  21  (19): [PMID:23978358] [10.1016/j.bmc.2013.07.030]

2. Vlasceanu A, Jessing M, Kilburn JP..  (2015)  BN/CC isosterism in borazaronaphthalenes towards phosphodiesterase 10A (PDE10A) inhibitors.,  23  (15): [PMID:26113188] [10.1016/j.bmc.2015.06.019]

Source

Source(1):

• Scientific Literature