N-(6-(4-((3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carbonyl)piperidin-1-yl)hexyl)-2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)acetamide

ID: ALA4863174

PubChem CID: 164618732

Max Phase: Preclinical

Molecular Formula: C44H50ClN9O7

Molecular Weight: 852.39

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)NCCCCCCN1CCC(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1

Standard InChI: InChI=1S/C44H50ClN9O7/c45-32-24-48-44(51-39(32)31-23-47-33-12-4-3-10-29(31)33)49-28-9-8-20-53(25-28)41(58)27-16-21-52(22-17-27)19-6-2-1-5-18-46-37(56)26-61-35-13-7-11-30-38(35)43(60)54(42(30)59)34-14-15-36(55)50-40(34)57/h3-4,7,10-13,23-24,27-28,34,47H,1-2,5-6,8-9,14-22,25-26H2,(H,46,56)(H,48,49,51)(H,50,55,57)/t28-,34?/m1/s1

Standard InChI Key: ZTQAVIQCEYPFIJ-JSAORFSISA-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: 852.39	Molecular Weight (Monoisotopic): 851.3522	AlogP: 4.55	#Rotatable Bonds: 15
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: 3.18	CX LogD: 1.14
Aromatic Rings: 4	Heavy Atoms: 61	QED Weighted: 0.10	Np Likeness Score: -1.09

N-(6-(4-((3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)piperidine-1-carbonyl)piperidin-1-yl)hexyl)-2-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yloxy)acetamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source