(Z)-2-((S)-6-amino-2-((S)-2-((S)-1-((2R,8S,11S,14S)-14,18-diamino-2-(3-aminopropyl)-11-((S)-1-hydroxy-2-(methylamino)ethyl)-8-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazaoctadecane)pyrrolidine-2-carboxamido)-3-(1H-imidazol-4-yl)propanamido)hexanamido)-5-guanidinopent-2-enoic acid

ID: ALA4757804

PubChem CID: 162657125

Max Phase: Preclinical

Molecular Formula: C44H78N18O11

Molecular Weight: 1035.22

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CNC[C@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\CCNC(=N)N)C(=O)O

Standard InChI: InChI=1S/C44H78N18O11/c1-25(56-41(70)35(33(63)22-51-2)61-37(66)27(48)10-3-5-15-45)36(65)54-23-34(64)57-29(12-7-17-47)42(71)62-19-9-14-32(62)40(69)60-31(20-26-21-52-24-55-26)39(68)58-28(11-4-6-16-46)38(67)59-30(43(72)73)13-8-18-53-44(49)50/h13,21,24-25,27-29,31-33,35,51,63H,3-12,14-20,22-23,45-48H2,1-2H3,(H,52,55)(H,54,65)(H,56,70)(H,57,64)(H,58,68)(H,59,67)(H,60,69)(H,61,66)(H,72,73)(H4,49,50,53)/b30-13-/t25-,27-,28-,29+,31-,32-,33-,35-/m0/s1

Standard InChI Key: LJJCCSNIVKGXTF-ZJQDFRHKSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

rpsB Bacterial 70S ribosome (328 Activities)

Discover Target: rpsB

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

Escherichia coli (133304 Activities)

Explore this target

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

Klebsiella pneumoniae (43867 Activities)

Explore this target

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: 1035.22	Molecular Weight (Monoisotopic): 1034.6097	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. Loza E,Sarciaux M,Ikaunieks M,Katkevics M,Kukosha T,Trufilkina N,Ryabova V,Shubin K,Pantel L,Serri M,Huseby DL,Cao S,Yadav K,Hjort K,Hughes D,Gualtieri M,Suna E,Racine E. (2020) Structure-activity relationship studies on the inhibition of the bacterial translation of novel Odilorhabdins analogues., 28 (11): [PMID:32279921] [10.1016/j.bmc.2020.115469]

(Z)-2-((S)-6-amino-2-((S)-2-((S)-1-((2R,8S,11S,14S)-14,18-diamino-2-(3-aminopropyl)-11-((S)-1-hydroxy-2-(methylamino)ethyl)-8-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazaoctadecane)pyrrolidine-2-carboxamido)-3-(1H-imidazol-4-yl)propanamido)hexanamido)-5-guanidinopent-2-enoic acid

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source