3-(1-(10-(((S)-1-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-10-oxodecyl)-1H-1,2,3-triazol-4-yl)propyl (4-((2-aminophenyl) carbamoyl)benzyl)carbamate

ID: ALA5181079

PubChem CID: 168275983

Max Phase: Preclinical

Molecular Formula: C52H68N10O7S

Molecular Weight: 977.25

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCn2cc(CCCOC(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)nn2)C(C)(C)C)cc1

Standard InChI: InChI=1S/C52H68N10O7S/c1-35-46(70-34-56-35)38-23-19-36(20-24-38)30-54-49(66)44-29-41(63)33-62(44)50(67)47(52(2,3)4)58-45(64)18-10-8-6-5-7-9-13-27-61-32-40(59-60-61)15-14-28-69-51(68)55-31-37-21-25-39(26-22-37)48(65)57-43-17-12-11-16-42(43)53/h11-12,16-17,19-26,32,34,41,44,47,63H,5-10,13-15,18,27-31,33,53H2,1-4H3,(H,54,66)(H,55,68)(H,57,65)(H,58,64)/t41-,44+,47-/m1/s1

Standard InChI Key: HWEFEZUTECUWNS-IIWOMYBWSA-N

Molfile:

 
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Associated Targets(Human)

HDAC2 Tclin VHL/Histone deacetylase 2 (81 Activities)

Discover Target: HDAC2

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

HDAC1 Tclin VHL/Histone deacetylase 1 (90 Activities)

Discover Target: HDAC1

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

HDAC3 Tclin VHL/Histone deacetylase 3 (77 Activities)

Discover Target: HDAC3

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: 977.25	Molecular Weight (Monoisotopic): 976.4993	AlogP: 7.33	#Rotatable Bonds: 24
Polar Surface Area: 235.79	Molecular Species: NEUTRAL	HBA: 13	HBD: 6
#RO5 Violations: 4	HBA (Lipinski): 17	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 12.69	CX Basic pKa: 3.27	CX LogP: 5.74	CX LogD: 5.74
Aromatic Rings: 5	Heavy Atoms: 70	QED Weighted: 0.03	Np Likeness Score: -0.80

References

1. Cross JM, Coulson ME, Smalley JP, Pytel WA, Ismail O, Trory JS, Cowley SM, Hodgkinson JT.. (2022) A 'click' chemistry approach to novel entinostat (MS-275) based class I histone deacetylase proteolysis targeting chimeras., 13 (12.0): [PMID:36545434] [10.1039/d2md00199c]

3-(1-(10-(((S)-1-((2S,4R)-4-Hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-10-oxodecyl)-1H-1,2,3-triazol-4-yl)propyl (4-((2-aminophenyl) carbamoyl)benzyl)carbamate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source