(Z)-2-((S)-6-amino-2-((S)-2-((S)-1-((2R,8S,11S,14S)-14,18-diamino-11-((S)-2-amino-1-hydroxyethyl)-2-(4-aminobutyl)-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: ALA4786763

PubChem CID: 162667249

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

Standard InChI Key: NURRTDXNCFWJTM-ZJQDFRHKSA-N

Molfile:

 
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M  END

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-11-((S)-2-amino-1-hydroxyethyl)-2-(4-aminobutyl)-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