(4-(4-(3-amino-1H-indazol-4-yl)benzoyl)piperazin-1-yl)(p-tolyl)methanone

ID: ALA4568035

PubChem CID: 155560662

Max Phase: Preclinical

Molecular Formula: C26H25N5O2

Molecular Weight: 439.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(-c4cccc5[nH]nc(N)c45)cc3)CC2)cc1

Standard InChI:  InChI=1S/C26H25N5O2/c1-17-5-7-19(8-6-17)25(32)30-13-15-31(16-14-30)26(33)20-11-9-18(10-12-20)21-3-2-4-22-23(21)24(27)29-28-22/h2-12H,13-16H2,1H3,(H3,27,28,29)

Standard InChI Key:  KGEIWNCNCCZYPE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6253   -4.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3333   -4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433   -3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528   -3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -3.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1559   -2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7389   -2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713   -2.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8573   -1.2381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -3.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0153   -3.1594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6984   -1.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700   -3.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757   -3.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838   -3.2741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9816   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -2.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6920   -3.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6931   -4.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3992   -3.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8108   -3.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8101   -2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0969   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3931   -2.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5168   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  2  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4 15  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  4  5  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
 16 19  1  0
 12 20  1  0
 12 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4568035

   ---

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: 439.52

Molecular Weight (Monoisotopic): 439.2008

AlogP: 3.72

#Rotatable Bonds: 3

Polar Surface Area: 95.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.37

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.80

References

1. Pan X, Liang L, Sun Y, Si R, Zhang Q, Wang J, Fu J, Zhang J, Zhang J..  (2019)  Discovery of novel Bcr-Abl^T315I inhibitors with flexible linker. Part 1: Confirmation optimization of phenyl-1H-indazol-3-amine as hinge binding moiety.,  178  [PMID:31185413] [10.1016/j.ejmech.2019.05.091]

Source

Source(1):

• Scientific Literature