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

ID: ALA4875840

PubChem CID: 164627421

Max Phase: Preclinical

Molecular Formula: C16H16N6O

Molecular Weight: 308.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1

Standard InChI:  InChI=1S/C16H16N6O/c17-14(18)7-11-1-3-12(4-2-11)8-19-16(23)13-5-6-15-21-20-10-22(15)9-13/h1-6,9-10H,7-8H2,(H3,17,18)(H,19,23)

Standard InChI Key:  UVHMKSXLPYZERP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   14.0144   -8.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0144   -9.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7194   -9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4285   -9.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1376   -9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1376  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4285  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7194  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148  -11.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3949  -10.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148   -9.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3053   -9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6004   -9.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4772  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7681  -11.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0590  -10.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500  -11.2242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0590   -9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4772   -9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1822   -9.5898    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
 19 20  1  0
 19 21  2  0
 17 22  1  0
 22 23  2  0
 14 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4875840

   ---

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: 308.35

Molecular Weight (Monoisotopic): 308.1386

AlogP: 1.14

#Rotatable Bonds: 5

Polar Surface Area: 109.16

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.90

CX Basic pKa: 12.27

CX LogP: -0.62

CX LogD: -2.92

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.48

Np Likeness Score: -1.79

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