(Z)-2-((S)-6-amino-2-((S)-2-((S)-1-((2R,8S,11S,14S)-14,18-diamino-11-((S)-2-amino-1-hydroxyethyl)-2-(2-aminoethyl)-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: ALA4757903

PubChem CID: 162656676

Max Phase: Preclinical

Molecular Formula: C42H74N18O11

Molecular Weight: 1007.17

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](CCN)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/C42H74N18O11/c1-23(54-39(68)33(31(61)19-46)59-35(64)25(47)8-2-4-13-43)34(63)52-21-32(62)55-27(12-15-45)40(69)60-17-7-11-30(60)38(67)58-29(18-24-20-50-22-53-24)37(66)56-26(9-3-5-14-44)36(65)57-28(41(70)71)10-6-16-51-42(48)49/h10,20,22-23,25-27,29-31,33,61H,2-9,11-19,21,43-47H2,1H3,(H,50,53)(H,52,63)(H,54,68)(H,55,62)(H,56,66)(H,57,65)(H,58,67)(H,59,64)(H,70,71)(H4,48,49,51)/b28-10-/t23-,25-,26-,27+,29-,30-,31-,33-/m0/s1

Standard InChI Key: ARUXRVFFFLSHJQ-NPVFNIECSA-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: 1007.17	Molecular Weight (Monoisotopic): 1006.5784	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-(2-aminoethyl)-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