5-(6-(4-(4-(8-(3,5-difluoro-4-(morpholinomethyl)phenyl)quinoxalin-2-yl)-1H-pyrazol-1-yl)piperidin-1-yl)-6-oxohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA4795184

PubChem CID: 162672899

Max Phase: Preclinical

Molecular Formula: C46H47F2N9O6

Molecular Weight: 859.93

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)c3ccc(NCCCCCC(=O)N4CCC(n5cc(-c6cnc7cccc(-c8cc(F)c(CN9CCOCC9)c(F)c8)c7n6)cn5)CC4)cc3C2=O)C(=O)N1

Standard InChI: InChI=1S/C46H47F2N9O6/c47-36-21-28(22-37(48)35(36)27-54-17-19-63-20-18-54)32-5-4-6-38-43(32)52-39(25-50-38)29-24-51-56(26-29)31-12-15-55(16-13-31)42(59)7-2-1-3-14-49-30-8-9-33-34(23-30)46(62)57(45(33)61)40-10-11-41(58)53-44(40)60/h4-6,8-9,21-26,31,40,49H,1-3,7,10-20,27H2,(H,53,58,60)

Standard InChI Key: MVJXQKWCOJWQEU-UHFFFAOYSA-N

Molfile:

 
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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

JAK1 Tclin Cereblon/JAK1 (5 Activities)

Discover Target: JAK1

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

IMR-90 (216 Activities)

Explore this target

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

HaCaT (4069 Activities)

Explore this target

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: 859.93	Molecular Weight (Monoisotopic): 859.3617	AlogP: 5.51	#Rotatable Bonds: 13
Polar Surface Area: 171.96	Molecular Species: NEUTRAL	HBA: 12	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 5.20	CX LogP: 3.27	CX LogD: 3.27
Aromatic Rings: 5	Heavy Atoms: 63	QED Weighted: 0.11	Np Likeness Score: -1.15

5-(6-(4-(4-(8-(3,5-difluoro-4-(morpholinomethyl)phenyl)quinoxalin-2-yl)-1H-pyrazol-1-yl)piperidin-1-yl)-6-oxohexylamino)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source