ethyl 3-(2-(tert-butylamino)-1-(7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-ynamido)-2-oxoethyl)-6-chloro-1H-indole-2-carboxylate

ID: ALA4876093

PubChem CID: 164627691

Max Phase: Preclinical

Molecular Formula: C44H43ClF3N5O7

Molecular Weight: 846.30

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)CCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O

Standard InChI: InChI=1S/C44H43ClF3N5O7/c1-5-60-43(59)38-36(28-16-15-26(45)21-32(28)49-38)39(41(57)51-44(2,3)4)53(22-24-19-30(46)37(48)31(47)20-24)35(55)14-9-7-6-8-11-25-12-10-13-27-29(25)23-52(42(27)58)33-17-18-34(54)50-40(33)56/h10,12-13,15-16,19-21,33,39,49H,5-7,9,14,17-18,22-23H2,1-4H3,(H,51,57)(H,50,54,56)

Standard InChI Key: WGGGBWUFPMJXRU-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 60 65  0  0  0  0  0  0  0  0999 V2000
    9.8646   -6.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5530   -5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449   -5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9774   -5.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6689   -5.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6261   -4.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975   -4.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8828   -4.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6666   -3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477   -3.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579   -4.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1826   -2.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3210   -1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1238   -1.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751   -2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0457   -0.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029   -3.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -6.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -8.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3644   -7.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187   -6.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847   -6.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525   -8.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   -8.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -9.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -9.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594   -9.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296   -5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9648   -5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550   -5.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6098   -4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8685   -3.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -6.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422   -6.3766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -6.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2124   -5.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398   -5.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -4.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219   -4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123   -4.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -3.4665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3057   -7.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -8.4202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -8.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8927   -7.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7458   -6.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1727   -6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8199   -3.1221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -3.8653    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3910   -5.5150    0.0000 F   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
 21 22  1  0
 21 26  1  0
 22 23  1  0
 24 25  2  0
 25 26  1  0
 22 27  2  0
 23 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 26 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 25 39  1  0
 21 40  1  0
 40 44  1  0
 43 41  1  0
 41 42  1  0
 42 40  2  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 43  1  0
 47 49  1  0
 42 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 39 55  1  0
 55 56  1  0
 56 57  1  0
 57  1  1  0
 37 58  1  0
 36 59  1  0
 35 60  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

EGFR Tclin Protein cereblon/Epidermal growth factor receptor (191 Activities)

Discover Target: EGFR

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

MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)

Discover Target: MDM2

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

CRBN Tclin Cereblon/GSPT1 (159 Activities)

Discover Target: CRBN

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

MDM2 Tchem DNA damage-binding protein 1/Protein cereblon/E3 ubiquitin-protein ligase Mdm2 (4 Activities)

Discover Target: MDM2

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: 846.30	Molecular Weight (Monoisotopic): 845.2803	AlogP: 6.77	#Rotatable Bonds: 12
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: 6.23	CX LogD: 6.23
Aromatic Rings: 4	Heavy Atoms: 60	QED Weighted: 0.05	Np Likeness Score: -0.84

ethyl 3-(2-(tert-butylamino)-1-(7-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)-N-(3,4,5-trifluorobenzyl)hept-6-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