Names and Identifiers

Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc2n(c1=O)C[C@@H]1C[C@H]2CN(C(=O)c2ccc3ccccc3c2)C1

Standard InChI: InChI=1S/C29H26N4O3/c34-27(22-11-10-20-6-4-5-7-21(20)15-22)32-16-19-14-23(18-32)26-13-12-25(28(35)33(26)17-19)31-29(36)30-24-8-2-1-3-9-24/h1-13,15,19,23H,14,16-18H2,(H2,30,31,36)/t19-,23+/m1/s1

Standard InChI Key: ADABNAXLEVJLHU-XXBNENTESA-N

Molfile:

 
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Alternative Forms

Parent:

ALA5286864
---

Associated Targets(Human)

PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)

Discover Target: PSMB5

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

Molecule Features

Natural Product: Yes	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: 478.55	Molecular Weight (Monoisotopic): 478.2005	AlogP: 4.91	#Rotatable Bonds: 3
Polar Surface Area: 83.44	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.09	CX Basic pKa: ┄	CX LogP: 3.02	CX LogD: 3.02
Aromatic Rings: 4	Heavy Atoms: 36	QED Weighted: 0.44	Np Likeness Score: -1.24

References

1. Allardyce D, Adu Mantey P, Szalecka M, Nkwo R, Loizidou EZ.. (2023) Identification of a new class of proteasome inhibitors based on a naphthyl-azotricyclic-urea-phenyl scaffold., 14 (3): [PMID:36970145] [10.1039/d2md00404f]

Source

Source(1):

Scientific Literature