Acetyl-Prolyl-Leucyl-cyclo[Histidinyl-[N(tau)-4-butyl]-[N(pi)-8-phenyloctyl]-Seryl-(O-phospho)-Threonylamide]

ID: ALA4292295

PubChem CID: 145987182

Max Phase: Preclinical

Molecular Formula: C44H70N8O11P+

Molecular Weight: 918.06

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2c[n+](cn2CCCCCCCCc2ccccc2)CCCCNC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O

Standard InChI: InChI=1S/C44H69N8O11P/c1-30(2)25-35(47-43(58)38-20-16-24-52(38)32(4)54)40(55)46-36-26-34-27-50(29-51(34)23-14-8-6-5-7-10-17-33-18-11-9-12-19-33)22-15-13-21-45-44(59)39(31(3)63-64(60,61)62)49-42(57)37(28-53)48-41(36)56/h9,11-12,18-19,27,29-31,35-39,53H,5-8,10,13-17,20-26,28H2,1-4H3,(H6-,45,46,47,48,49,55,56,57,58,59,60,61,62)/p+1/t31-,35+,36+,37+,38+,39+/m1/s1

Standard InChI Key: CXPHUBRUHJPONW-OUTQVYPCSA-O

Molfile:

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M  CHG  1  31   1
M  END

Associated Targets(Human)

PLK2 Tchem Serine/threonine-protein kinase PLK2 (1028 Activities)

Discover Target: PLK2

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

PLK3 Tchem Serine/threonine-protein kinase PLK3 (1916 Activities)

Discover Target: PLK3

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

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

Calculated Properties

Molecular Weight: 918.06	Molecular Weight (Monoisotopic): 917.4896	AlogP: 1.30	#Rotatable Bonds: 19
Polar Surface Area: 261.61	Molecular Species: ACID	HBA: 10	HBD: 8
#RO5 Violations: 2	HBA (Lipinski): 19	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 1.34	CX Basic pKa: 1.34	CX LogP: -2.77	CX LogD: -5.00
Aromatic Rings: 2	Heavy Atoms: 64	QED Weighted: 0.06	Np Likeness Score: 0.37

Acetyl-Prolyl-Leucyl-cyclo[Histidinyl-[N(tau)-4-butyl]-[N(pi)-8-phenyloctyl]-Seryl-(O-phospho)-Threonylamide]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source