(3R)-1-((9S,12S,15S,Z)-3,6-bis(2-amino-1-hydroxyethyl)-15-(2-aminoethyl)-18-ethylidene-9-(3-guanidinopropyl)-22-hydroxy-12-isobutyl-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-ylamino)-1-oxotetradecan-3-yl decanoate

ID: ALA4877174

PubChem CID: 164626002

Max Phase: Preclinical

Molecular Formula: C56H106N14O12

Molecular Weight: 1167.55

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C/C=C1\NC(=O)C(NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)C(O)CNC(=O)C(C(O)CN)NC(=O)C(C(O)CN)NC(=O)[C@H](CCCNC(=N)N)NC[C@H](CC(C)C)NC(=O)[C@H](CCN)NC1=O

Standard InChI: InChI=1S/C56H106N14O12/c1-6-9-11-13-15-16-18-19-21-24-38(82-46(75)26-22-20-17-14-12-10-7-2)31-45(74)68-49-44(73)35-64-53(79)47(42(71)32-58)70-55(81)48(43(72)33-59)69-51(77)40(25-23-29-62-56(60)61)63-34-37(30-36(4)5)65-52(78)41(27-28-57)67-50(76)39(8-3)66-54(49)80/h8,36-38,40-44,47-49,63,71-73H,6-7,9-35,57-59H2,1-5H3,(H,64,79)(H,65,78)(H,66,80)(H,67,76)(H,68,74)(H,69,77)(H,70,81)(H4,60,61,62)/b39-8-/t37-,38+,40-,41-,42?,43?,44?,47?,48?,49?/m0/s1

Standard InChI Key: OGNIFWZZGNIEJT-MATGDZBGSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Escherichia coli (133304 Activities)

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

Klebsiella pneumoniae (43867 Activities)

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

Acinetobacter baumannii (41033 Activities)

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

Pseudomonas aeruginosa (123386 Activities)

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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: 1167.55	Molecular Weight (Monoisotopic): 1166.8115	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: ┄

(3R)-1-((9S,12S,15S,Z)-3,6-bis(2-amino-1-hydroxyethyl)-15-(2-aminoethyl)-18-ethylidene-9-(3-guanidinopropyl)-22-hydroxy-12-isobutyl-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-ylamino)-1-oxotetradecan-3-yl decanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source