N-(3-methyl-1H-pyrazolo[4,3-c]pyridin-4-yl)benzo[d]thiazol-6-amine

ID: ALA4588446

Chembl Id: CHEMBL4588446

PubChem CID: 68778984

Max Phase: Preclinical

Molecular Formula: C14H11N5S

Molecular Weight: 281.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2ccnc(Nc3ccc4ncsc4c3)c12

Standard InChI:  InChI=1S/C14H11N5S/c1-8-13-11(19-18-8)4-5-15-14(13)17-9-2-3-10-12(6-9)20-7-16-10/h2-7H,1H3,(H,15,17)(H,18,19)

Standard InChI Key:  LVZTVDVAZNXIHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588446

   N-(3-methyl-2H-pyrazolo[4,3-c]pyridin-4-yl)-1,3-benzothiazol-6-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.34

Molecular Weight (Monoisotopic): 281.0735

AlogP: 3.62

#Rotatable Bonds: 2

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.87

CX Basic pKa: 6.10

CX LogP: 2.38

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: -2.01

References

1. Osborne J, Birchall K, Tsagris DJ, Lewis SJ, Smiljanic-Hurley E, Taylor DL, Levy A, Alessi DR, McIver EG..  (2019)  Discovery of potent and selective 5-azaindazole inhibitors of leucine-rich repeat kinase 2 (LRRK2) - Part 1.,  29  (4): [PMID:30554956] [10.1016/j.bmcl.2018.11.058]

Source

Source(1):

• Scientific Literature