3-(4-benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate

Names and Identifiers

Canonical SMILES: COc1cc(C(=O)OCCCN2CCCN(C(=O)c3ccccc3)CC2)cc(OC)c1OC

Standard InChI: InChI=1S/C25H32N2O6/c1-30-21-17-20(18-22(31-2)23(21)32-3)25(29)33-16-8-12-26-11-7-13-27(15-14-26)24(28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,7-8,11-16H2,1-3H3

Standard InChI Key: UPLSSZAEUBFQTR-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA3353075
3-(4-Benzoyl-1,4-diazepan-1-yl)propyl 3,4,5-trimethoxybenzoate

Associated Targets(Human)

SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

Discover Target: SLC29A1

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

Associated Targets(non-human)

Slc29a2 Equilibrative nucleoside transporter 2 (20 Activities)

Discover Target: Slc29a2

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: 456.54	Molecular Weight (Monoisotopic): 456.2260	AlogP: 3.11	#Rotatable Bonds: 9
Polar Surface Area: 77.54	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 8.07	CX LogP: 2.57	CX LogD: 1.82
Aromatic Rings: 2	Heavy Atoms: 33	QED Weighted: 0.42	Np Likeness Score: -0.91

References

1. Playa H, Lewis TA, Ting A, Suh BC, Muñoz B, Matuza R, Passer BJ, Schreiber SL, Buolamwini JK.. (2014) Dilazep analogues for the study of equilibrative nucleoside transporters 1 and 2 (ENT1 and ENT2)., 24 (24): [PMID:25454272] [10.1016/j.bmcl.2014.10.026]

Source

Source(1):

Scientific Literature