N-(4-(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)butyl)-4-(((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oxy)methyl)benzamide

ID: ALA5290363

Max Phase: Preclinical

Molecular Formula: C44H43ClN8O6S

Molecular Weight: 847.40

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)NCCCCNC(=O)c1ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2

Standard InChI: InChI=1S/C44H43ClN8O6S/c1-24-25(2)60-44-38(24)39(28-13-15-30(45)16-14-28)48-33(40-51-50-26(3)53(40)44)21-37(55)46-19-4-5-20-47-41(56)29-11-9-27(10-12-29)23-59-35-8-6-7-31-32(35)22-52(43(31)58)34-17-18-36(54)49-42(34)57/h6-16,33-34H,4-5,17-23H2,1-3H3,(H,46,55)(H,47,56)(H,49,54,57)/t33-,34?/m0/s1

Standard InChI Key: MEQLBRSLBFMLCZ-CDRRMRQFSA-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: 847.40	Molecular Weight (Monoisotopic): 846.2715	AlogP: 5.86	#Rotatable Bonds: 13
Polar Surface Area: 176.98	Molecular Species: NEUTRAL	HBA: 11	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.61	CX Basic pKa: 4.44	CX LogP: 4.64	CX LogD: 4.64
Aromatic Rings: 5	Heavy Atoms: 60	QED Weighted: 0.10	Np Likeness Score: -0.74

N-(4-(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)butyl)-4-(((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)oxy)methyl)benzamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source