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Compounds
ALA2017287

rac-7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-1-(1-phenylethyl)-1H-imidazo[4,5-c]quinolin-2(3H)-one

ID: ALA2017287

Chembl Id: CHEMBL2017287

PubChem CID: 52932634

Max Phase: Preclinical

Molecular Formula: C24H22N4O3

Molecular Weight: 414.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12

Standard InChI: InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)

Standard InChI Key: JNYUGWPUYNNZOZ-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2017287
7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-(1-phenylethyl)-3H-imidazo[4,5-c]quinolin-2-one

Associated Targets(Human)

HepG2 (196354 Activities)

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

PBMC (10003 Activities)

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

THP-1 (11052 Activities)

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

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

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: 414.47	Molecular Weight (Monoisotopic): 414.1692	AlogP: 4.77	#Rotatable Bonds: 4
Polar Surface Area: 85.94	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.05	CX Basic pKa: 3.02	CX LogP: 3.67	CX LogD: 3.67
Aromatic Rings: 5	Heavy Atoms: 31	QED Weighted: 0.46	Np Likeness Score: -0.87

References

1. Mirguet O, Lamotte Y, Donche F, Toum J, Gellibert F, Bouillot A, Gosmini R, Nguyen VL, Delannée D, Seal J, Blandel F, Boullay AB, Boursier E, Martin S, Brusq JM, Krysa G, Riou A, Tellier R, Costaz A, Huet P, Dudit Y, Trottet L, Kirilovsky J, Nicodeme E.. (2012) From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151., 22 (8): [PMID:22386529] [10.1016/j.bmcl.2012.01.125]
2. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787]

Source

Source(1):

Scientific Literature