N-(6-((R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)-6-oxohexyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide

ID: ALA4862191

PubChem CID: 155235808

Max Phase: Preclinical

Molecular Formula: C38H39ClN8O7

Molecular Weight: 755.23

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI: InChI=1S/C38H39ClN8O7/c39-26-19-42-38(45-34(26)25-18-41-27-11-4-3-9-23(25)27)43-22-8-7-17-46(20-22)32(50)13-2-1-5-16-40-31(49)21-54-29-12-6-10-24-33(29)37(53)47(36(24)52)28-14-15-30(48)44-35(28)51/h3-4,6,9-12,18-19,22,28,41H,1-2,5,7-8,13-17,20-21H2,(H,40,49)(H,42,43,45)(H,44,48,51)/t22-,28?/m1/s1

Standard InChI Key: BLZHFXKCPPBRAD-WZOMIXFGSA-N

Molfile:

 
     RDKit          2D

 54 60  0  0  0  0  0  0  0  0999 V2000
   38.0884   -4.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.7964   -5.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0876   -4.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7950   -3.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5079   -4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.5072   -4.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2201   -5.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.9316   -4.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6389   -5.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.3499   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3496   -4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6324   -3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9243   -4.1107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0632   -5.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1490   -6.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9526   -6.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.8138   -5.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3564   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1563   -5.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4146   -4.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8628   -4.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0650   -4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0605   -3.6933    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   33.8395   -4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1331   -5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4241   -4.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7177   -5.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4213   -4.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.0086   -4.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3023   -5.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8912   -6.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6052   -6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3081   -6.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8888   -5.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5919   -4.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4165   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6049   -4.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2789   -4.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1933   -3.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5988   -2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1884   -1.9389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3709   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9654   -2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3774   -3.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9588   -3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4809   -4.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9597   -1.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4159   -2.6374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.3773   -5.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6703   -4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9619   -5.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2549   -4.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5465   -5.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3754   -6.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  2  5  1  0
  4  6  1  0
  5  6  1  0
  5  7  1  1
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 14 15  2  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
 10 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 11 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 27 29  1  0
 29 30  1  0
 30 35  2  0
 34 31  2  0
 31 32  1  0
 32 33  2  0
 33 30  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
 39 40  1  0
 39 44  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 37 39  1  0
 36 45  2  0
 38 46  2  0
 42 47  2  0
 40 48  2  0
 49  1  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 24  1  0
 49 54  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: 755.23	Molecular Weight (Monoisotopic): 754.2630	AlogP: 3.84	#Rotatable Bonds: 13
Polar Surface Area: 195.79	Molecular Species: NEUTRAL	HBA: 10	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 15	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 2.85	CX LogP: 2.52	CX LogD: 2.52
Aromatic Rings: 4	Heavy Atoms: 54	QED Weighted: 0.12	Np Likeness Score: -0.94

N-(6-((R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)-6-oxohexyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source