(R)-1-((3S,6S,9S,12S,15S)-12-((1H-imidazol-4-yl)methyl)-19-(6-(2-(1-acetyl-1H-indol-3-yl)ethylamino)-6-oxohexyl)-3-carbamoyl-9-(hydroxymethyl)-15-isobutyl-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclohenicosan-6-yl)ethyl dihydrogen phosphate

ID: ALA2380660

PubChem CID: 71603001

Max Phase: Preclinical

Molecular Formula: C44H64N11O14PS

Molecular Weight: 1034.10

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)n1cc(CCNC(=O)CCCCCN2CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](C(N)=O)CSCC2=O)c2ccccc21

Standard InChI: InChI=1S/C44H64N11O14PS/c1-25(2)16-31-41(62)50-32(17-29-18-46-24-48-29)42(63)51-33(21-56)43(64)53-39(26(3)69-70(66,67)68)44(65)52-34(40(45)61)22-71-23-38(60)54(20-37(59)49-31)15-9-5-6-12-36(58)47-14-13-28-19-55(27(4)57)35-11-8-7-10-30(28)35/h7-8,10-11,18-19,24-26,31-34,39,56H,5-6,9,12-17,20-23H2,1-4H3,(H2,45,61)(H,46,48)(H,47,58)(H,49,59)(H,50,62)(H,51,63)(H,52,65)(H,53,64)(H2,66,67,68)/t26-,31+,32+,33+,34-,39+/m1/s1

Standard InChI Key: OORPAHIABJKOQZ-QMBSKNLRSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

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

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

Calculated Properties

Molecular Weight: 1034.10	Molecular Weight (Monoisotopic): 1033.4093	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Murugan RN, Park JE, Lim D, Ahn M, Cheong C, Kwon T, Nam KY, Choi SH, Kim BY, Yoon DY, Yaffe MB, Yu DY, Lee KS, Bang JK.. (2013) Development of cyclic peptomer inhibitors targeting the polo-box domain of polo-like kinase 1., 21 (9): [PMID:23498919] [10.1016/j.bmc.2013.02.020]

(R)-1-((3S,6S,9S,12S,15S)-12-((1H-imidazol-4-yl)methyl)-19-(6-(2-(1-acetyl-1H-indol-3-yl)ethylamino)-6-oxohexyl)-3-carbamoyl-9-(hydroxymethyl)-15-isobutyl-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclohenicosan-6-yl)ethyl dihydrogen phosphate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source