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Compounds
ALA3357599

(2S,4R)-Quinolin-3-ylmethyl 4-(Benzyloxy)-2-((((S)-3-bromo-4,5-dihydroisoxazol-5-yl)methyl)carbamoyl)pyrrolidine-1-carboxylate

ID: ALA3357599

Chembl Id: CHEMBL3357599

PubChem CID: 71487401

Max Phase: Preclinical

Molecular Formula: C27H27BrN4O5

Molecular Weight: 567.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)OCc1cnc2ccccc2c1

Standard InChI: InChI=1S/C27H27BrN4O5/c28-25-12-21(37-31-25)14-30-26(33)24-11-22(35-16-18-6-2-1-3-7-18)15-32(24)27(34)36-17-19-10-20-8-4-5-9-23(20)29-13-19/h1-10,13,21-22,24H,11-12,14-17H2,(H,30,33)/t21-,22+,24-/m0/s1

Standard InChI Key: NZHWAVJDQALTRA-ZDXQCDESSA-N

Alternative Forms

Parent:

ALA3357599
quinolin-3-ylmethyl (2S,4R)-2-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate

Associated Targets(Human)

TGM1 Tchem Protein-glutamine gamma-glutamyltransferase K (164 Activities)

Discover Target: TGM1

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

TGM2 Tchem Protein-glutamine gamma-glutamyltransferase (1221 Activities)

Discover Target: TGM2

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

TGM3 Tchem Protein-glutamine glutamyltransferase E (94 Activities)

Discover Target: TGM3

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

F13A1 Tchem Coagulation factor XIII (223 Activities)

Discover Target: F13A1

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

Associated Targets(non-human)

Tgm2 Protein-glutamine gamma-glutamyltransferase 2 (14 Activities)

Discover Target: Tgm2

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

Mus musculus (284745 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: 567.44	Molecular Weight (Monoisotopic): 566.1165	AlogP: 4.14	#Rotatable Bonds: 8
Polar Surface Area: 102.35	Molecular Species: NEUTRAL	HBA: 7	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 4.07	CX LogP: 3.32	CX LogD: 3.32
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.44	Np Likeness Score: -0.77

References

1. Klöck C, Herrera Z, Albertelli M, Khosla C.. (2014) Discovery of potent and specific dihydroisoxazole inhibitors of human transglutaminase 2., 57 (21): [PMID:25333388] [10.1021/jm501145a]

Source

Source(1):

Scientific Literature