5-(hex-1-ynyl)-2-(1-(2-morpholinoacetyl)piperidin-4-ylamino)benzamide

Names and Identifiers

Canonical SMILES: CCCCC#Cc1ccc(NC2CCN(C(=O)CN3CCOCC3)CC2)c(C(N)=O)c1

Standard InChI: InChI=1S/C24H34N4O3/c1-2-3-4-5-6-19-7-8-22(21(17-19)24(25)30)26-20-9-11-28(12-10-20)23(29)18-27-13-15-31-16-14-27/h7-8,17,20,26H,2-4,9-16,18H2,1H3,(H2,25,30)

Standard InChI Key: UAEKBIRAHWVBAW-UHFFFAOYSA-N

Molfile:

 
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M  END

Alternative Forms

Parent:

ALA5093202
---

Associated Targets(Human)

HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)

Discover Target: HSP90AA1

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

Associated Targets(non-human)

HSP90B1 Heat shock protein 90 beta (139 Activities)

Discover Target: HSP90B1

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: Unknown	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: 426.56	Molecular Weight (Monoisotopic): 426.2631	AlogP: 2.06	#Rotatable Bonds: 7
Polar Surface Area: 87.90	Molecular Species: NEUTRAL	HBA: 5	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 5.75	CX LogP: 2.19	CX LogD: 2.18
Aromatic Rings: 1	Heavy Atoms: 31	QED Weighted: 0.51	Np Likeness Score: -1.35

References

1. Xu S, Guo A, Chen NN, Dai W, Yang HA, Xie W, Wang M, You QD, Xu XL.. (2021) Design and synthesis of Grp94 selective inhibitors based on Phe199 induced fit mechanism and their anti-inflammatory effects., 223 [PMID:34174740] [10.1016/j.ejmech.2021.113604]

Source

Source(1):

Scientific Literature