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(4S)-4-methyl-3,4,12,12a-tetrahydro-[1,3,5]triazepino[1,2-b]isoquinoline-2,5(1H,7H)-dione

ID: ALA384032

Chembl Id: CHEMBL384032

PubChem CID: 44417504

Max Phase: Preclinical

Molecular Formula: C13H15N3O2

Molecular Weight: 245.28

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1NC(=O)NC2Cc3ccccc3CN2C1=O

Standard InChI: InChI=1S/C13H15N3O2/c1-8-12(17)16-7-10-5-3-2-4-9(10)6-11(16)15-13(18)14-8/h2-5,8,11H,6-7H2,1H3,(H2,14,15,18)/t8-,11?/m0/s1

Standard InChI Key: XWCIZSAKULYVKW-YMNIQAILSA-N

Parent:

ALA384032
(4S)-4-methyl-1,3,4,7,12,12a-hexahydro-[1,3,5]triazepino[1,2-b]isoquinoline-2,5-dione

SULT1E1 Tchem Estrogen sulfotransferase (185 Activities)

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

PNP Tclin Purine nucleoside phosphorylase (774 Activities)

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

PLA2G3 Tbio Group III secretory phopholipase A2 (31 Activities)

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

TK Thymidine kinase (140 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: 245.28	Molecular Weight (Monoisotopic): 245.1164	AlogP: 0.60	#Rotatable Bonds: ┄
Polar Surface Area: 61.44	Molecular Species: NEUTRAL	HBA: 2	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.14	CX Basic pKa: ┄	CX LogP: 0.46	CX LogD: 0.46
Aromatic Rings: 1	Heavy Atoms: 18	QED Weighted: 0.70	Np Likeness Score: 0.18

1. Muller P, Lena G, Boilard E, Bezzine S, Lambeau G, Guichard G, Rognan D.. (2006) In silico-guided target identification of a scaffold-focused library: 1,3,5-triazepan-2,6-diones as novel phospholipase A2 inhibitors., 49 (23): [PMID:17154507] [10.1021/jm0606589]

Source(1):