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

ID: ALA4790510

PubChem CID: 162668584

Max Phase: Preclinical

Molecular Formula: C45H78N18O12

Molecular Weight: 1063.23

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)NCCC[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](O)CN)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/C45H78N18O12/c1-25(57-42(72)36(34(65)21-48)62-38(68)28(49)10-3-5-15-46)37(67)55-23-35(66)58-30(12-7-17-53-26(2)64)43(73)63-19-9-14-33(63)41(71)61-32(20-27-22-52-24-56-27)40(70)59-29(11-4-6-16-47)39(69)60-31(44(74)75)13-8-18-54-45(50)51/h13,22,24-25,28-30,32-34,36,65H,3-12,14-21,23,46-49H2,1-2H3,(H,52,56)(H,53,64)(H,55,67)(H,57,72)(H,58,66)(H,59,70)(H,60,69)(H,61,71)(H,62,68)(H,74,75)(H4,50,51,54)/b31-13-/t25-,28-,29-,30+,32-,33-,34-,36-/m0/s1

Standard InChI Key: FUYBWVAQYVYUCJ-RPMSWFMKSA-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: 1063.23	Molecular Weight (Monoisotopic): 1062.6047	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)-2-((S)-2-((S)-1-((2R,8S,11S,14S)-2-(3-acetamidopropyl)-14,18-diamino-11-((S)-2-amino-1-hydroxyethyl)-8-methyl-4,7,10,13-tetraoxo-3,6,9,12-tetraazaoctadecane)pyrrolidine-2-carboxamido)-3-(1H-imidazol-4-yl)propanamido)-6-aminohexanamido)-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