2-(4-(((2-(4-((2-Amino-5-(cyclopropylmethoxy)-3,3-dimethyl-3H-indol-6-yl)oxy)butyl)isoindolin-5-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-1-(4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)-ethan-1-one

ID: ALA4452624

PubChem CID: 155523363

Max Phase: Preclinical

Molecular Formula: C42H58N8O4

Molecular Weight: 738.98

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)C(N)=Nc2cc(OCCCCN3Cc4ccc(OCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21

Standard InChI: InChI=1S/C42H58N8O4/c1-42(2)36-22-38(54-28-31-7-8-31)39(23-37(36)44-41(42)43)52-20-6-5-16-48-24-32-9-10-35(21-33(32)25-48)53-29-34-26-50(46-45-34)27-40(51)49-18-12-30(13-19-49)11-17-47-14-3-4-15-47/h9-10,21-23,26,30-31H,3-8,11-20,24-25,27-29H2,1-2H3,(H2,43,44)

Standard InChI Key: FOBGCBSESHUBEI-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

SPIN1 Tchem Spindlin-1 (66 Activities)

Discover Target: SPIN1

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

U2OS (164939 Activities)

Explore this target

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

SCC040 (54 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: 738.98	Molecular Weight (Monoisotopic): 738.4581	AlogP: 5.83	#Rotatable Bonds: 17
Polar Surface Area: 123.57	Molecular Species: BASE	HBA: 11	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 10.17	CX LogP: 4.66	CX LogD: 0.13
Aromatic Rings: 3	Heavy Atoms: 54	QED Weighted: 0.17	Np Likeness Score: -1.03

References

1. Fagan V, Johansson C, Gileadi C, Monteiro O, Dunford JE, Nibhani R, Philpott M, Malzahn J, Wells G, Faram R, Cribbs AP, Halidi N, Li F, Chau I, Greschik H, Velupillai S, Allali-Hassani A, Bennett J, Christott T, Giroud C, Lewis AM, Huber KVM, Athanasou N, Bountra C, Jung M, Schüle R, Vedadi M, Arrowsmith C, Xiong Y, Jin J, Fedorov O, Farnie G, Brennan PE, Oppermann U.. (2019) A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function., 62 (20): [PMID:31550156] [10.1021/acs.jmedchem.9b00562]

2-(4-(((2-(4-((2-Amino-5-(cyclopropylmethoxy)-3,3-dimethyl-3H-indol-6-yl)oxy)butyl)isoindolin-5-yl)oxy)methyl)-1H-1,2,3-triazol-1-yl)-1-(4-(2-(pyrrolidin-1-yl)ethyl)piperidin-1-yl)-ethan-1-one

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source