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

ID: ALA4861681

PubChem CID: 164615889

Max Phase: Preclinical

Molecular Formula: C19H21N5O

Molecular Weight: 335.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc(CN2CCCC2)cc1)c1ccc2nncn2c1

Standard InChI:  InChI=1S/C19H21N5O/c25-19(17-7-8-18-22-21-14-24(18)13-17)20-11-15-3-5-16(6-4-15)12-23-9-1-2-10-23/h3-8,13-14H,1-2,9-12H2,(H,20,25)

Standard InChI Key:  LVSXYWNTTQNPBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   11.6805   -4.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6805   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937   -5.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8119   -5.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8119   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5933   -6.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0734   -6.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5933   -5.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9714   -5.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2624   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5533   -5.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5533   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8442   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -6.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -6.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7128   -6.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1310   -5.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8442   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -5.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8222   -5.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4136   -6.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -6.8688    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
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4861681

   ---

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: 335.41

Molecular Weight (Monoisotopic): 335.1746

AlogP: 2.26

#Rotatable Bonds: 5

Polar Surface Area: 62.53

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 9.30

CX LogP: 0.95

CX LogD: -0.95

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -2.19

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