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Compounds
ALA3775244

2-(4-(2-(5-(3,4-dimethoxyphenyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)thiazol-4-yl)phenyl)isoindoline-1,3-dione

ID: ALA3775244

Chembl Id: CHEMBL3775244

PubChem CID: 2854538

Max Phase: Preclinical

Molecular Formula: C32H24N4O4S2

Molecular Weight: 592.70

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(C2CC(c3cccs3)=NN2c2nc(-c3ccc(N4C(=O)c5ccccc5C4=O)cc3)cs2)cc1OC

Standard InChI: InChI=1S/C32H24N4O4S2/c1-39-27-14-11-20(16-28(27)40-2)26-17-24(29-8-5-15-41-29)34-36(26)32-33-25(18-42-32)19-9-12-21(13-10-19)35-30(37)22-6-3-4-7-23(22)31(35)38/h3-16,18,26H,17H2,1-2H3

Standard InChI Key: UOEGYWWWSHVNGP-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3775244
2-[4-[2-[3-(3,4-Dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-yl]phenyl]isoindole-1,3-dione

Associated Targets(Human)

EP300 Tchem Histone acetyltransferase p300 (1259 Activities)

Discover Target: EP300

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

KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)

Discover Target: KAT2B

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

KAT5 Tchem Histone acetyltransferase KAT5 (85 Activities)

Discover Target: KAT5

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

Associated Targets(non-human)

ESA1 Histone acetyltransferase ESA1 (2 Activities)

Discover Target: ESA1

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 592.70	Molecular Weight (Monoisotopic): 592.1239	AlogP: 7.05	#Rotatable Bonds: 7
Polar Surface Area: 84.33	Molecular Species: NEUTRAL	HBA: 9	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 3.46	CX LogP: 6.99	CX LogD: 6.99
Aromatic Rings: 5	Heavy Atoms: 42	QED Weighted: 0.19	Np Likeness Score: -1.44

References

1. Simon RP, Robaa D, Alhalabi Z, Sippl W, Jung M.. (2016) KATching-Up on Small Molecule Modulators of Lysine Acetyltransferases., 59 (4): [PMID:26701186] [10.1021/acs.jmedchem.5b01502]
2. Huang M, Huang J, Zheng Y, Sun Q.. (2019) Histone acetyltransferase inhibitors: An overview in synthesis, structure-activity relationship and molecular mechanism., 178 [PMID:31195169] [10.1016/j.ejmech.2019.05.078]

Source

Source(1):

Scientific Literature