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

ID: ALA4877305

PubChem CID: 155235770

Max Phase: Preclinical

Molecular Formula: C38H41ClN8O8

Molecular Weight: 773.25

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)NCCOCCOCCN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1

Standard InChI: InChI=1S/C38H41ClN8O8/c39-27-20-42-38(45-34(27)26-19-41-28-8-2-1-6-24(26)28)43-23-5-4-13-46(21-23)14-16-54-18-17-53-15-12-40-32(49)22-55-30-9-3-7-25-33(30)37(52)47(36(25)51)29-10-11-31(48)44-35(29)50/h1-3,6-9,19-20,23,29,41H,4-5,10-18,21-22H2,(H,40,49)(H,42,43,45)(H,44,48,50)/t23-,29?/m1/s1

Standard InChI Key: IETJBBZPLGKKMZ-WIZGVZBGSA-N

Molfile:

 
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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: 773.25	Molecular Weight (Monoisotopic): 772.2736	AlogP: 2.78	#Rotatable Bonds: 16
Polar Surface Area: 197.18	Molecular Species: NEUTRAL	HBA: 12	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.59	CX Basic pKa: 8.06	CX LogP: 1.91	CX LogD: 1.16
Aromatic Rings: 4	Heavy Atoms: 55	QED Weighted: 0.10	Np Likeness Score: -1.07

N-(2-(2-(2-((R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)ethoxy)ethoxy)ethyl)-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