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Compounds
ALA1700017

SID85269223

ID: ALA1700017

Chembl Id: CHEMBL1700017

PubChem CID: 4880035

Max Phase: Preclinical

Molecular Formula: C22H26N2O3

Molecular Weight: 366.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1

Standard InChI: InChI=1S/C22H26N2O3/c1-24(16-20(25)23-18-10-12-19(27-2)13-11-18)21(26)22(14-6-7-15-22)17-8-4-3-5-9-17/h3-5,8-13H,6-7,14-16H2,1-2H3,(H,23,25)

Standard InChI Key: DKCHMKRLQSFONS-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1700017
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-1-phenylcyclopentane-1-carboxamide

Associated Targets(Human)

NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)

Discover Target: NFE2L2

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

ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

Discover Target: ATAD5

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

NCOA3 Tchem Nuclear receptor coactivator 3 (240 Activities)

Discover Target: NCOA3

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

NCOA1 Tchem Nuclear receptor coactivator 1 (241 Activities)

Discover Target: NCOA1

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

GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)

Discover Target: GLP1R

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

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

Associated Targets(non-human)

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: 366.46	Molecular Weight (Monoisotopic): 366.1943	AlogP: 3.60	#Rotatable Bonds: 6
Polar Surface Area: 58.64	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.95	CX Basic pKa: ┄	CX LogP: 3.53	CX LogD: 3.53
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.85	Np Likeness Score: -1.21

References

1. PubChem BioAssay data set,
2. Tian X, Suarez D, Thomson D, Li W, King EA, LaFrance L, Boehm J, Barton L, Di Marco C, Martyr C, Thalji R, Medina J, Knight S, Heerding D, Gao E, Nartey E, Cecconie T, Nixon C, Zhang G, Berrodin TJ, Phelps C, Patel A, Bai X, Lind K, Prabhu N, Messer J, Zhu Z, Shewchuk L, Reid R, Graves AP, McHugh C, Mangatt B.. (2022) Discovery of Proline-Based p300/CBP Inhibitors Using DNA-Encoded Library Technology in Combination with High-Throughput Screening., 65 (21.0): [PMID:36302181] [10.1021/acs.jmedchem.2c00670]

Source

Source(2):