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(S)-3-amino-1-hydroxy-7-methoxy-6-phenoxy-3,4-dihydroquinolin-2(1H)-one

ID: ALA2321943

Chembl Id: CHEMBL2321943

PubChem CID: 71717990

Max Phase: Preclinical

Molecular Formula: C16H16N2O4

Molecular Weight: 300.31

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O

Standard InChI: InChI=1S/C16H16N2O4/c1-21-14-9-13-10(7-12(17)16(19)18(13)20)8-15(14)22-11-5-3-2-4-6-11/h2-6,8-9,12,20H,7,17H2,1H3/t12-/m0/s1

Standard InChI Key: HAJSIZYRDXXXND-LBPRGKRZSA-N

Parent:

ALA2321943
(3S)-3-amino-1-hydroxy-7-methoxy-6-phenoxy-3,4-dihydroquinolin-2-one

AADAT Tchem Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (207 Activities)

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

KYAT3 Tbio Kynurenine--oxoglutarate transaminase 3 (9 Activities)

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

KYAT1 Tbio Kynurenine--oxoglutarate transaminase I (96 Activities)

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

Rattus norvegicus (775804 Activities)

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

Aadat Kynurenine/alpha-aminoadipate aminotransferase (41 Activities)

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

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

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

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

Molecular Weight: 300.31	Molecular Weight (Monoisotopic): 300.1110	AlogP: 2.09	#Rotatable Bonds: 3
Polar Surface Area: 85.02	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.34	CX Basic pKa: 7.31	CX LogP: 1.10	CX LogD: 1.03
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.85	Np Likeness Score: 0.25

1. Tuttle JB, Anderson M, Bechle BM, Campbell BM, Chang C, Dounay AB, Evrard E, Fonseca KR, Gan X, Ghosh S, Horner W, James LC, Kim JY, McAllister LA, Pandit J, Parikh VD, Rago BJ, Salafia MA, Strick CA, Zawadzke LE, Verhoest PR.. (2013) Structure-Based Design of Irreversible Human KAT II Inhibitors: Discovery of New Potency-Enhancing Interactions., 4 (1): [PMID:24900560] [10.1021/ml300237v]

Source(1):