3-(3-(1-((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)-2,13-dioxo-6,9-dioxa-3,12-diazaoctadecan-18-yl)-2-((1E,3E)-5-((E)-3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indolin-2-ylidene)penta-1,3-dien-1-yl)-3-methyl-5-sulfo-3H-indol-1-ium-1-yl)propane-1-sulfonate

ID: ALA4580852

PubChem CID: 155561689

Max Phase: Preclinical

Molecular Formula: C61H75ClN8O16S5

Molecular Weight: 1372.10

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)CCCCCC1(C)C(/C=C/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=[N+](CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc31)c1nnc(C)n1-2

Standard InChI: InChI=1S/C61H75ClN8O16S5/c1-40-41(2)87-59-56(40)57(43-18-20-44(62)21-19-43)65-49(58-67-66-42(3)70(58)59)39-55(72)64-28-32-86-34-33-85-31-27-63-54(71)17-11-8-12-26-61(6)48-38-46(91(82,83)84)23-25-51(48)69(30-14-36-89(76,77)78)53(61)16-10-7-9-15-52-60(4,5)47-37-45(90(79,80)81)22-24-50(47)68(52)29-13-35-88(73,74)75/h7,9-10,15-16,18-25,37-38,49H,8,11-14,17,26-36,39H2,1-6H3,(H5-,63,64,71,72,73,74,75,76,77,78,79,80,81,82,83,84)/t49-,61?/m0/s1

Standard InChI Key: GMNBZAPLLBMPMH-YUYUPMSPSA-N

Molfile:

 
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M  CHG  2  79   1  89  -1
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: 1372.10	Molecular Weight (Monoisotopic): 1370.3593	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

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]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source