N-(4-(((5-Isopropylpyrimidin-2-yl)amino)methyl)benzyl)-[1,2,4]-triazolo[4,3-a]pyridine-6-carboxamide

ID: ALA4857671

PubChem CID: 164615239

Max Phase: Preclinical

Molecular Formula: C22H23N7O

Molecular Weight: 401.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1cnc(NCc2ccc(CNC(=O)c3ccc4nncn4c3)cc2)nc1

Standard InChI:  InChI=1S/C22H23N7O/c1-15(2)19-11-25-22(26-12-19)24-10-17-5-3-16(4-6-17)9-23-21(30)18-7-8-20-28-27-14-29(20)13-18/h3-8,11-15H,9-10H2,1-2H3,(H,23,30)(H,24,25,26)

Standard InChI Key:  PUOHNKDLOSLJPB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.3771  -11.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3771  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722  -10.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9631  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490   -8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1350   -8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4259   -9.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7168   -8.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -7.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -8.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077   -9.2450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5490  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953  -10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003  -10.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0862   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7953   -8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5003   -9.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1109   -8.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7765   -7.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9661   -8.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5947   -7.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5940   -6.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -8.0204    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  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 16  1  0
  8 17  1  0
 17 18  2  0
  5 18  1  0
  2 19  1  0
 19 20  1  0
 20 21  2  0
 19 22  2  0
 22 23  1  0
 23 24  1  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 23 27  1  0
 14 28  1  0
 28 29  1  0
 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857671

   ---

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: 401.47

Molecular Weight (Monoisotopic): 401.1964

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 97.10

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.86

CX Basic pKa: 3.15

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.75

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