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Compounds
ALA1429074

SID4242504

ID: ALA1429074

Chembl Id: CHEMBL1429074

PubChem CID: 3237351

Max Phase: Preclinical

Molecular Formula: C21H23BrN4O3S

Molecular Weight: 491.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c21

Standard InChI: InChI=1S/C21H23BrN4O3S/c22-17-13-16-6-8-26(21(27)15-4-5-15)20(16)18(14-17)30(28,29)25-11-9-24(10-12-25)19-3-1-2-7-23-19/h1-3,7,13-15H,4-6,8-12H2

Standard InChI Key: MHNFSROSKWLWGW-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1429074
5-Bromo-1-(cyclopropylcarbonyl)-7-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]indoline

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)

Discover Target: USP2

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

HEK293 (82097 Activities)

Explore this target

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

NR2E3 Tchem Photoreceptor-specific nuclear receptor (502 Activities)

Discover Target: NR2E3

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

PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)

Discover Target: PIN1

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

Associated Targets(non-human)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

NS1 Nonstructural protein 1 (33327 Activities)

Discover Target: NS1

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Alpha trans-inducing protein (VP16) (945 Activities)

Explore this target

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: 491.41	Molecular Weight (Monoisotopic): 490.0674	AlogP: 2.65	#Rotatable Bonds: 4
Polar Surface Area: 73.82	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 6.42	CX LogP: 2.83	CX LogD: 2.79
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.66	Np Likeness Score: -2.01

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays