N-(4-chloro-3-(trifluoromethyl)phenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-hydrazinyl-1,3,5-triazin-2-amine

ID: ALA4514227

PubChem CID: 155539218

Max Phase: Preclinical

Molecular Formula: C15H14ClF3N8

Molecular Weight: 398.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(-c2nc(NN)nc(Nc3ccc(Cl)c(C(F)(F)F)c3)n2)n1

Standard InChI:  InChI=1S/C15H14ClF3N8/c1-7-5-8(2)27(26-7)14-23-12(22-13(24-14)25-20)21-9-3-4-11(16)10(6-9)15(17,18)19/h3-6H,20H2,1-2H3,(H2,21,22,23,24,25)

Standard InChI Key:  CBURLVUZHNXWGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.3191  -17.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179  -18.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0260  -19.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356  -18.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7328  -17.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0242  -17.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126  -19.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8663  -18.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190  -19.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271  -20.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265  -19.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440  -19.0438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4453  -19.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217  -16.5912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282  -16.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351  -16.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1411  -16.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1391  -15.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4252  -14.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221  -15.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450  -14.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8498  -16.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8518  -17.4033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5565  -16.1757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5550  -16.9918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1334  -20.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5064  -19.2359    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
  2  7  1  0
  4 12  1  0
 12 13  1  0
  6 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 17 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 11 26  1  0
  9 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514227

   ---

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: 398.78

Molecular Weight (Monoisotopic): 398.0982

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 106.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.17

CX Basic pKa: 8.48

CX LogP: 4.62

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -2.43

References

1. Wang L, Jiang J, Zhang L, Zhang Q, Zhou J, Li L, Xu X, You Q..  (2020)  Discovery and Optimization of Small Molecules Targeting the Protein-Protein Interaction of Heat Shock Protein 90 (Hsp90) and Cell Division Cycle 37 as Orally Active Inhibitors for the Treatment of Colorectal Cancer.,  63  (3): [PMID:31935086] [10.1021/acs.jmedchem.9b01659]

Source

Source(1):

• Scientific Literature