N-(5-(2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)pentyl)-4-(((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)methyl)benzamide

ID: ALA5285715

Max Phase: Preclinical

Molecular Formula: C45H43ClN8O7S

Molecular Weight: 875.41

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCNC(=O)c1ccc(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI: InChI=1S/C45H43ClN8O7S/c1-24-25(2)62-45-37(24)39(28-14-16-30(46)17-15-28)49-32(40-52-51-26(3)53(40)45)22-36(56)47-20-5-4-6-21-48-41(57)29-12-10-27(11-13-29)23-61-34-9-7-8-31-38(34)44(60)54(43(31)59)33-18-19-35(55)50-42(33)58/h7-17,32-33H,4-6,18-23H2,1-3H3,(H,47,56)(H,48,57)(H,50,55,58)/t32-,33?/m0/s1

Standard InChI Key: NCIBKWYTCDNYLY-JEFWXSHNSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MM1.S (1111 Activities)

Explore this target

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

MV4-11 (7307 Activities)

Explore this target

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

BRD4 Tchem Cereblon/Bromodomain-containing protein 4 (275 Activities)

Discover Target: BRD4

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 875.41	Molecular Weight (Monoisotopic): 874.2664	AlogP: 5.89	#Rotatable Bonds: 14
Polar Surface Area: 194.05	Molecular Species: NEUTRAL	HBA: 12	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 4.45	CX LogP: 4.98	CX LogD: 4.98
Aromatic Rings: 5	Heavy Atoms: 62	QED Weighted: 0.09	Np Likeness Score: -0.84

N-(5-(2-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)pentyl)-4-(((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)oxy)methyl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source