N-(2-chloro-6-methylphenyl)-2-((6-(4-(7-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)heptanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

ID: ALA4872894

PubChem CID: 139474278

Max Phase: Preclinical

Molecular Formula: C40H43ClN10O6S

Molecular Weight: 827.37

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)n1

Standard InChI: InChI=1S/C40H43ClN10O6S/c1-23-9-7-11-26(41)35(23)48-37(55)29-22-43-40(58-29)46-30-21-31(45-24(2)44-30)49-17-19-50(20-18-49)33(53)13-5-3-4-6-16-42-27-12-8-10-25-34(27)39(57)51(38(25)56)28-14-15-32(52)47-36(28)54/h7-12,21-22,28,42H,3-6,13-20H2,1-2H3,(H,48,55)(H,47,52,54)(H,43,44,45,46)

Standard InChI Key: NUMLKLUMDIDGLZ-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 58 64  0  0  0  0  0  0  0  0999 V2000
   17.4164  -26.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4164  -25.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0987  -25.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8197  -25.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8197  -26.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1160  -26.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2877  -27.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0970  -27.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4276  -26.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2266  -26.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5055  -28.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0970  -28.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5036  -29.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3205  -29.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7324  -28.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3241  -28.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7291  -30.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2798  -28.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7433  -28.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6907  -26.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0025  -26.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2767  -26.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5886  -26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8628  -26.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1747  -26.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4489  -26.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608  -26.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0350  -26.3825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403  -25.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809  -26.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809  -27.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501  -27.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1587  -27.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306  -27.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425  -27.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131  -27.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786  -27.0093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019  -27.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906  -27.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742  -28.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629  -27.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642  -27.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526  -27.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400  -27.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412  -28.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507  -28.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478  -29.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777  -26.5679    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5941  -26.7020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730  -28.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8836  -28.1896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306  -28.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718  -28.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501  -28.3380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718  -29.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2630  -27.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0350  -27.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7608  -25.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  3  1  0
  5  4  2  0
  5  6  1  0
  1  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  9 10  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 11 16  1  0
 14 17  2  0
 12 18  2  0
  7 19  2  0
 20  1  1  0
 21 20  1  0
 22 21  1  0
 23 22  1  0
 24 23  1  0
 25 24  1  0
 26 25  1  0
 27 26  1  0
 28 27  1  0
 29 28  1  0
 30 29  1  0
 31 30  1  0
 32 31  1  0
 33 32  1  0
 34 33  2  0
 35 34  1  0
 36 35  1  0
 37 36  1  0
 38 37  1  0
 39 38  1  0
 40 39  1  0
 41 40  1  0
 42 41  1  0
 43 42  2  0
 44 43  1  0
 45 44  2  0
 46 45  1  0
 41 46  2  0
 46 47  1  0
 42 48  1  0
 39 49  2  0
 50 38  2  0
 51 50  1  0
 36 51  2  0
 52 34  1  0
 53 52  2  0
 54 53  1  0
 32 54  2  0
 53 55  1  0
 31 56  1  0
 57 56  1  0
 28 57  1  0
 27 58  2  0
M  END

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

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: 827.37	Molecular Weight (Monoisotopic): 826.2776	AlogP: 5.31	#Rotatable Bonds: 14
Polar Surface Area: 198.93	Molecular Species: BASE	HBA: 13	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.49	CX Basic pKa: 10.16	CX LogP: 5.52	CX LogD: 5.44
Aromatic Rings: 4	Heavy Atoms: 58	QED Weighted: 0.09	Np Likeness Score: -1.49

References

1. Liu H, Ding X, Liu L, Mi Q, Zhao Q, Shao Y, Ren C, Chen J, Kong Y, Qiu X, Elvassore N, Yang X, Yin Q, Jiang B.. (2021) Discovery of novel BCR-ABL PROTACs based on the cereblon E3 ligase design, synthesis, and biological evaluation., 223 [PMID:34217059] [10.1016/j.ejmech.2021.113645]

N-(2-chloro-6-methylphenyl)-2-((6-(4-(7-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)heptanoyl)piperazin-1-yl)-2-methylpyrimidin-4-yl)amino)thiazole-5-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source