N-(7-(4-((R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)piperidin-1-yl)heptyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)acetamide

ID: ALA4874891

PubChem CID: 155235831

Max Phase: Preclinical

Molecular Formula: C45H52ClN9O7

Molecular Weight: 866.42

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)NCCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1

Standard InChI: InChI=1S/C45H52ClN9O7/c46-33-25-49-45(52-40(33)32-24-48-34-13-5-4-11-30(32)34)50-29-10-9-21-54(26-29)42(59)28-17-22-53(23-18-28)20-7-3-1-2-6-19-47-38(57)27-62-36-14-8-12-31-39(36)44(61)55(43(31)60)35-15-16-37(56)51-41(35)58/h4-5,8,11-14,24-25,28-29,35,48H,1-3,6-7,9-10,15-23,26-27H2,(H,47,57)(H,49,50,52)(H,51,56,58)/t29-,35?/m1/s1

Standard InChI Key: KDWJCMVFTDNICX-ZMLFZXNESA-N

Molfile:

 
     RDKit          2D

 62 69  0  0  0  0  0  0  0  0999 V2000
   41.4436  -26.1708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1505  -26.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1441  -27.3989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.8501  -27.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5596  -27.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5587  -26.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8521  -26.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.2670  -26.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1503  -25.1840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.3513  -25.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5600  -25.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.0132  -26.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.2628  -27.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0587  -27.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6046  -26.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3522  -26.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.2670  -27.8109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.4831  -27.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.1912  -27.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4824  -26.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1897  -26.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9026  -27.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5325  -26.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5314  -27.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2436  -27.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9574  -27.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2418  -26.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9556  -26.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5696  -26.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2368  -25.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4130  -25.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6476  -24.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4699  -24.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8831  -23.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4744  -23.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6521  -23.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.2385  -23.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8667  -24.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3729  -26.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8904  -22.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4172  -23.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6696  -27.8063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3810  -27.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0932  -27.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8047  -27.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0940  -28.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5169  -27.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2242  -27.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9364  -27.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6479  -27.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3601  -27.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0664  -27.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7755  -27.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9040  -26.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6128  -26.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.3194  -26.5734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.6151  -25.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.3171  -27.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0282  -26.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7348  -26.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0236  -27.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7325  -27.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8 12  1  0
 11  9  1  0
  9 10  1  0
 10  8  2  0
  6  8  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  5 17  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 19 22  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 28  1  0
 27 23  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 32 33  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 30 32  1  0
 31 38  2  0
 29 39  2  0
 35 40  2  0
 37 41  2  0
 26 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 18  1  0
 21 54  1  0
 22 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  2  0
 56 58  1  0
 56 59  1  0
 59 60  1  0
 58 61  1  0
 60 62  1  0
 61 62  1  0
 60  1  1  6
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: 866.42	Molecular Weight (Monoisotopic): 865.3678	AlogP: 4.94	#Rotatable Bonds: 16
Polar Surface Area: 199.03	Molecular Species: BASE	HBA: 11	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 9.45	CX LogP: 3.63	CX LogD: 1.59
Aromatic Rings: 4	Heavy Atoms: 62	QED Weighted: 0.09	Np Likeness Score: -1.07

N-(7-(4-((R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)piperidin-1-yl)heptyl)-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