1-(2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)benzyl)-3-methylurea

ID: ALA4539467

PubChem CID: 155550256

Max Phase: Preclinical

Molecular Formula: C13H17N5O

Molecular Weight: 259.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)NCc1ccccc1-n1c(C)nnc1C

Standard InChI:  InChI=1S/C13H17N5O/c1-9-16-17-10(2)18(9)12-7-5-4-6-11(12)8-15-13(19)14-3/h4-7H,8H2,1-3H3,(H2,14,15,19)

Standard InChI Key:  FJQJUGSBSAWXEI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    6.5277   -7.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266   -8.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578   -8.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9550   -7.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -6.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2312   -5.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972   -5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6399   -4.7113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8149   -4.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624   -5.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7786   -5.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826   -5.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6678   -6.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3839   -7.2117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0969   -6.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8128   -7.2064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937   -5.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258   -6.7912    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  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  6  7  1  0
 11 12  1  0
  8 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539467

   ---

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: 259.31

Molecular Weight (Monoisotopic): 259.1433

AlogP: 1.31

#Rotatable Bonds: 3

Polar Surface Area: 71.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.86

CX LogP: -0.14

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.87

Np Likeness Score: -1.58

References

1. Mader P, Mendoza-Sanchez R, Iqbal A, Dong A, Dobrovetsky E, Corless VB, Liew SK, Houliston SR, De Freitas RF, Smil D, Sena CCD, Kennedy S, Diaz DB, Wu H, Dombrovski L, Allali-Hassani A, Min J, Schapira M, Vedadi M, Brown PJ, Santhakumar V, Yudin AK, Arrowsmith CH..  (2019)  Identification and characterization of the first fragment hits for SETDB1 Tudor domain.,  27  (17): [PMID:31327677] [10.1016/j.bmc.2019.07.020]

Source

Source(1):

• Scientific Literature