3-amino-4-methyl-N-(4-(trifluoromethylsulfonyl)benzyl)thieno[2,3-c]pyridine-2-carboxamide

ID: ALA4469998

Chembl Id: CHEMBL4469998

PubChem CID: 90005322

Max Phase: Preclinical

Molecular Formula: C17H14F3N3O3S2

Molecular Weight: 429.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cncc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12

Standard InChI:  InChI=1S/C17H14F3N3O3S2/c1-9-6-22-8-12-13(9)14(21)15(27-12)16(24)23-7-10-2-4-11(5-3-10)28(25,26)17(18,19)20/h2-6,8H,7,21H2,1H3,(H,23,24)

Standard InChI Key:  UAVHPQUKOMFDKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469998

   3-amino-4-methyl-N-[[4-(trifluoromethylsulfonyl)phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide

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: 429.45

Molecular Weight (Monoisotopic): 429.0429

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 102.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.68

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.63

References

1. Chopko TC, Han C, Gregro AR, Engers DW, Felts AS, Poslusney MS, Bollinger KA, Morrison RD, Bubser M, Lamsal A, Luscombe VB, Cho HP, Schnetz-Boutaud NC, Rodriguez AL, Chang S, Daniels JS, Stec DF, Niswender CM, Jones CK, Wood MR, Wood MW, Duggan ME, Brandon NJ, Conn PJ, Bridges TM, Lindsley CW, Melancon BJ..  (2019)  SAR inspired by aldehyde oxidase (AO) metabolism: Discovery of novel, CNS penetrant tricyclic M4 PAMs.,  29  (16): [PMID:31248774] [10.1016/j.bmcl.2019.06.032]

Source

Source(1):

• Scientific Literature