4-((2-(2-(2-(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)ethoxy)ethoxy)ethyl)carbamoyl)cyclobutane-1,2,3-tricarboxylic acid

ID: ALA4474387

PubChem CID: 155536879

Max Phase: Preclinical

Molecular Formula: C33H37ClN6O10S

Molecular Weight: 745.21

Molecule Type: Unknown

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)NCCOCCOCCNC(=O)C1C(C(=O)O)C(C(=O)O)C1C(=O)O)c1nnc(C)n1-2

Standard InChI: InChI=1S/C33H37ClN6O10S/c1-15-16(2)51-30-22(15)27(18-4-6-19(34)7-5-18)37-20(28-39-38-17(3)40(28)30)14-21(41)35-8-10-49-12-13-50-11-9-36-29(42)23-24(31(43)44)26(33(47)48)25(23)32(45)46/h4-7,20,23-26H,8-14H2,1-3H3,(H,35,41)(H,36,42)(H,43,44)(H,45,46)(H,47,48)/t20-,23?,24?,25?,26?/m0/s1

Standard InChI Key: WVDIPPMCQKBWHV-NLMANCKPSA-N

Molfile:

 
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M  END

Associated Targets(Human)

BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)

Discover Target: BRD2

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

BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)

Discover Target: BRD3

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 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: 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: 745.21	Molecular Weight (Monoisotopic): 744.1980	AlogP: 2.19	#Rotatable Bonds: 16
Polar Surface Area: 231.63	Molecular Species: ACID	HBA: 12	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 16	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.29	CX Basic pKa: 5.63	CX LogP: 0.45	CX LogD: -6.35
Aromatic Rings: 3	Heavy Atoms: 51	QED Weighted: 0.13	Np Likeness Score: -0.85

References

1. Richardson PL, Marin VL, Koeniger SL, Baranczak A, Wilsbacher JL, Kovar PJ, Bacon-Trusk PE, Cheng M, Hopkins TA, Haman ST, Vasudevan A.. (2019) Controlling cellular distribution of drugs with permeability modifying moieties., 10 (6): [PMID:31303996] [10.1039/C8MD00412A]

4-((2-(2-(2-(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)ethoxy)ethoxy)ethyl)carbamoyl)cyclobutane-1,2,3-tricarboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source