(Z)-2-((S)-6-amino-2-((S)-2-((S)-1-((2R,8S,11S,14S)-14,18-diamino-11-((R)-2-amino-1-hydroxy-2-methylpropyl)-2-(3-aminopropyl)-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: ALA4744033

PubChem CID: 162647226

Max Phase: Preclinical

Molecular Formula: C45H80N18O11

Molecular Weight: 1049.25

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)C(C)(C)N)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/C45H80N18O11/c1-25(57-41(71)34(35(65)45(2,3)52)62-37(67)27(49)11-4-6-16-46)36(66)55-23-33(64)58-29(13-8-18-48)42(72)63-20-10-15-32(63)40(70)61-31(21-26-22-53-24-56-26)39(69)59-28(12-5-7-17-47)38(68)60-30(43(73)74)14-9-19-54-44(50)51/h14,22,24-25,27-29,31-32,34-35,65H,4-13,15-21,23,46-49,52H2,1-3H3,(H,53,56)(H,55,66)(H,57,71)(H,58,64)(H,59,69)(H,60,68)(H,61,70)(H,62,67)(H,73,74)(H4,50,51,54)/b30-14-/t25-,27-,28-,29+,31-,32-,34-,35+/m0/s1

Standard InChI Key: DUOSPRYZVCDAFP-UDFISSAVSA-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: 1049.25	Molecular Weight (Monoisotopic): 1048.6254	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-((R)-2-amino-1-hydroxy-2-methylpropyl)-2-(3-aminopropyl)-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