ethyl 3-(2-(tert-butylamino)-1-(10-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)dec-9-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4868991

PubChem CID: 164620639

Max Phase: Preclinical

Molecular Formula: C47H49ClF3N5O7

Molecular Weight: 888.38

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C47H49ClF3N5O7/c1-5-63-46(62)41-39(31-19-18-29(48)24-35(31)52-41)42(44(60)54-47(2,3)4)56(25-27-22-33(49)40(51)34(50)23-27)38(58)17-12-10-8-6-7-9-11-14-28-15-13-16-30-32(28)26-55(45(30)61)36-20-21-37(57)53-43(36)59/h13,15-16,18-19,22-24,36,42,52H,5-10,12,17,20-21,25-26H2,1-4H3,(H,54,60)(H,53,57,59)

Standard InChI Key: NODNBVRPBMZPSV-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 63 68  0  0  0  0  0  0  0  0999 V2000
   11.3031  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0059  -16.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7124  -16.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7064  -17.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4121  -17.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220  -17.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156  -16.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1196  -16.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7220  -16.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3902  -15.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5828  -15.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5216  -16.3417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7973  -14.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6179  -14.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0250  -14.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6184  -13.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8002  -13.3114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3887  -14.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0282  -12.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5715  -14.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963  -15.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345  -15.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2345  -16.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398  -17.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451  -16.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451  -15.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398  -15.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274  -17.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398  -17.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321  -18.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475  -18.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320  -18.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398  -14.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6475  -14.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540  -14.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613  -14.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617  -13.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490  -13.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447  -13.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540  -15.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256  -15.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338  -15.2131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825  -15.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404  -14.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388  -14.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816  -14.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270  -13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247  -13.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854  -13.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665  -12.3503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6158  -16.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983  -17.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397  -16.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302  -16.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540  -16.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0605  -15.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7694  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759  -15.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461  -12.2125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7689  -13.0286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688  -14.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1848  -15.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913  -15.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  8  1  0
  7  3  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  9 12  2  0
 10 13  1  0
 13 14  1  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  2  0
 18 20  2  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 25 26  2  0
 26 27  1  0
 23 28  2  0
 24 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 27 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 34  1  0
 26 40  1  0
 22 41  1  0
 41 45  1  0
 44 42  1  0
 42 43  1  0
 43 41  2  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 44  1  0
 48 50  1  0
 43 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 40 56  1  0
 56 57  1  0
 57 58  1  0
 38 59  1  0
 37 60  1  0
 36 61  1  0
 58 62  1  0
 62 63  1  0
 63 21  1  0
 21  1  1  0
M  END

Associated Targets(Human)

RS4-11 (1012 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MDM2 Tchem Protein cereblon/E3 ubiquitin-protein ligase Mdm2 (233 Activities)

Discover Target: MDM2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TP53 Tchem Cereblon/Tumour suppressor p53/oncoprotein Mdm2 (52 Activities)

Discover Target: TP53

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 888.38	Molecular Weight (Monoisotopic): 887.3273	AlogP: 7.94	#Rotatable Bonds: 15
Polar Surface Area: 157.98	Molecular Species: NEUTRAL	HBA: 7	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.31	CX Basic pKa: ┄	CX LogP: 7.56	CX LogD: 7.56
Aromatic Rings: 4	Heavy Atoms: 63	QED Weighted: 0.04	Np Likeness Score: -0.79

ethyl 3-(2-(tert-butylamino)-1-(10-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)dec-9-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source