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

ID: ALA4862032

PubChem CID: 164623598

Max Phase: Preclinical

Molecular Formula: C17H18N6O

Molecular Weight: 322.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1CC(=N)N

Standard InChI:  InChI=1S/C17H18N6O/c1-11-2-3-12(6-14(11)7-15(18)19)8-20-17(24)13-4-5-16-22-21-10-23(16)9-13/h2-6,9-10H,7-8H2,1H3,(H3,18,19)(H,20,24)

Standard InChI Key:  KHKLRVUYCNWDFV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   10.4155   -7.8151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -8.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204   -9.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295   -8.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5386   -9.0409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5386   -9.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8295  -10.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1204   -9.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158  -10.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960   -9.4495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158   -8.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7064   -9.0409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0014   -8.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923   -9.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2923   -9.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832  -10.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783   -9.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692  -10.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783   -9.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5832   -8.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -8.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629   -9.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -8.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -9.8592    0.0000 N   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
 17 19  1  0
 19 20  2  0
 14 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4862032

   ---

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: 322.37

Molecular Weight (Monoisotopic): 322.1542

AlogP: 1.45

#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: 13.91

CX Basic pKa: 12.27

CX LogP: -0.10

CX LogD: -2.40

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.81

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