N-2-[4-[[1-Adamantanecarbonyl]-1-piperazinyl]-2-oxoethyl]isothiocyanate

Names and Identifiers

Canonical SMILES: O=C(CN=C=S)N1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1

Standard InChI: InChI=1S/C18H25N3O2S/c22-16(11-19-12-24)20-1-3-21(4-2-20)17(23)18-8-13-5-14(9-18)7-15(6-13)10-18/h13-15H,1-11H2

Standard InChI Key: BPXUTNBNQQJGBQ-UHFFFAOYSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA5291124
---

Associated Targets(Human)

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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: 347.48	Molecular Weight (Monoisotopic): 347.1667	AlogP: 1.98	#Rotatable Bonds: 3
Polar Surface Area: 52.98	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 1.17	CX LogP: 1.87	CX LogD: 1.87
Aromatic Rings: ┄	Heavy Atoms: 24	QED Weighted: 0.58	Np Likeness Score: -0.56

References

1. Mader L, Watt SKI, Iyer HR, Nguyen L, Kaur H, Keillor JW.. (2023) The war on hTG2: warhead optimization in small molecule human tissue transglutaminase inhibitors., 14 (2.0): [PMID:36846370] [10.1039/d2md00378c]

Source

Source(1):

Scientific Literature