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Compounds
ALA4470637

(R)-2-(4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl)-2-oxo-N-(2-oxo-2,3-dihydrobenzo[d]oxazol-6-yl)acetamide

ID: ALA4470637

Chembl Id: CHEMBL4470637

PubChem CID: 57606438

Max Phase: Preclinical

Molecular Formula: C20H18ClFN4O4

Molecular Weight: 432.84

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(F)c1

Standard InChI: InChI=1S/C20H18ClFN4O4/c1-11-10-25(6-7-26(11)13-3-4-14(21)15(22)9-13)19(28)18(27)23-12-2-5-16-17(8-12)30-20(29)24-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,23,27)(H,24,29)/t11-/m1/s1

Standard InChI Key: JKOVWGCUEFOAQC-LLVKDONJSA-N

Alternative Forms

Parent:

ALA4470637
2-[(3R)-4-(4-chloro-3-fluorophenyl)-3-methylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide

Associated Targets(Human)

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Associated Targets(non-human)

Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (915 Activities)

Discover Target: Grin2b

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

Grin2b Glutamate [NMDA] receptor subunit epsilon 2 (68 Activities)

Discover Target: Grin2b

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

Rattus norvegicus (775804 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: Unknown	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: 432.84	Molecular Weight (Monoisotopic): 432.1001	AlogP: 2.59	#Rotatable Bonds: 2
Polar Surface Area: 98.65	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.51	CX Basic pKa: 1.02	CX LogP: 3.07	CX LogD: 3.07
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.61	Np Likeness Score: -1.99

References

1. Anan K, Masui M, Tazawa A, Tomida M, Haga Y, Kume M, Yamamoto S, Shinohara S, Tsuji H, Shimada S, Yagi S, Hasebe N, Kai H.. (2019) Discovery of NR2B-selective antagonists via scaffold hopping and pharmacokinetic profile optimization., 29 (9): [PMID:30833109] [10.1016/j.bmcl.2019.02.017]

Source

Source(1):

Scientific Literature