N-(4-(methylthio)benzyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

ID: ALA4855926

PubChem CID: 30848925

Max Phase: Preclinical

Molecular Formula: C15H14N4OS

Molecular Weight: 298.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccc(CNC(=O)c2ccc3nncn3c2)cc1

Standard InChI:  InChI=1S/C15H14N4OS/c1-21-13-5-2-11(3-6-13)8-16-15(20)12-4-7-14-18-17-10-19(14)9-12/h2-7,9-10H,8H2,1H3,(H,16,20)

Standard InChI Key:  QCHDHUWMPWGETQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.3207   -2.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438   -3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4438   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7347   -4.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0257   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2211   -4.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7012   -3.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2211   -3.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116   -3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -4.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744   -4.7164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  3  8  1  0
  6  9  2  0
  9 10  1  0
 10 11  2  0
  5 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 14 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4855926

   N-(4-(methylthio)benzyl)-[1,2,4]triazolo[4,3-a]pyridine-6-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: 298.37

Molecular Weight (Monoisotopic): 298.0888

AlogP: 2.38

#Rotatable Bonds: 4

Polar Surface Area: 59.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 2.19

CX LogP: 1.23

CX LogD: 1.23

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.75

Np Likeness Score: -2.44

References

1. Ma XR, Xu L, Xu S, Klein BJ, Wang H, Das S, Li K, Yang KS, Sohail S, Chapman A, Kutateladze TG, Shi X, Liu WR, Wen H..  (2021)  Discovery of Selective Small-Molecule Inhibitors for the ENL YEATS Domain.,  64  (15.0): [PMID:34279931] [10.1021/acs.jmedchem.1c00367]

Source

Source(1):

• Scientific Literature