4-(2,6-difluorobenzamido)-N-((1r,4r)-4-((1-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)cyclohexyl)-1H-pyrazole-3-carboxamide

ID: ALA5085348

PubChem CID: 164718471

Max Phase: Preclinical

Molecular Formula: C41H46F2N10O10

Molecular Weight: 876.88

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCn4cc(CO[C@H]5CC[C@H](NC(=O)c6n[nH]cc6NC(=O)c6c(F)cccc6F)CC5)nn4)c3C2=O)C(=O)N1

Standard InChI: InChI=1S/C41H46F2N10O10/c42-28-4-2-5-29(43)35(28)38(56)47-31-21-45-50-36(31)39(57)46-24-7-9-26(10-8-24)63-23-25-22-52(51-49-25)14-16-61-18-20-62-19-17-60-15-13-44-30-6-1-3-27-34(30)41(59)53(40(27)58)32-11-12-33(54)48-37(32)55/h1-6,21-22,24,26,32,44H,7-20,23H2,(H,45,50)(H,46,57)(H,47,56)(H,48,54,55)/t24-,26-,32?

Standard InChI Key: VJXUYBSLUCBRPW-YVDKMHGASA-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: 876.88	Molecular Weight (Monoisotopic): 876.3366	AlogP: 2.35	#Rotatable Bonds: 21
Polar Surface Area: 250.09	Molecular Species: NEUTRAL	HBA: 15	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 10.68	CX Basic pKa: 1.29	CX LogP: 2.50	CX LogD: 2.50
Aromatic Rings: 4	Heavy Atoms: 63	QED Weighted: 0.06	Np Likeness Score: -1.28

References

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4-(2,6-difluorobenzamido)-N-((1r,4r)-4-((1-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethyl)-1H-1,2,3-triazol-4-yl)methoxy)cyclohexyl)-1H-pyrazole-3-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source