(S)-((3R,5R,7S,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-(benzyloxy)-5-oxopentan-2-yl)-7-(3-((S)-2,5-diaminopentanamido)-2-oxopropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl) bis(2-((S)-2,5-diaminopentanamido)acetate) trihydrochloride

ID: ALA4536717

PubChem CID: 155548247

Max Phase: Preclinical

Molecular Formula: C53H90Cl3N9O10

Molecular Weight: 1010.33

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](CCC(=O)OCc1ccccc1)[C@H]1CC[C@H]2[C@@H]3[C@H](CC(=O)CNC(=O)[C@@H](N)CCCN)C[C@@H]4C[C@H](OC(=O)CNC(=O)[C@@H](N)CCCN)CC[C@]4(C)[C@H]3C[C@H](OC(=O)CNC(=O)[C@@H](N)CCCN)[C@]12C.Cl.Cl.Cl

Standard InChI: InChI=1S/C53H87N9O10.3ClH/c1-32(15-18-45(64)70-31-33-10-5-4-6-11-33)38-16-17-39-48-34(25-36(63)28-60-49(67)41(57)12-7-21-54)24-35-26-37(71-46(65)29-61-50(68)42(58)13-8-22-55)19-20-52(35,2)40(48)27-44(53(38,39)3)72-47(66)30-62-51(69)43(59)14-9-23-56;;;/h4-6,10-11,32,34-35,37-44,48H,7-9,12-31,54-59H2,1-3H3,(H,60,67)(H,61,68)(H,62,69);3*1H/t32-,34+,35-,37-,38-,39+,40+,41+,42+,43+,44+,48+,52+,53-;;;/m1.../s1

Standard InChI Key: NVOSTBXETSKBAO-YVAYSDEXSA-N

Molfile:

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M  END

Associated Targets(non-human)

Cell membrane (1233 Activities)

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

Lipopolysaccharide (LPS) (376 Activities)

Explore this target

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

Escherichia coli (133304 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: 1010.33	Molecular Weight (Monoisotopic): 1009.6576	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. Yadav K, Kumar S, Mishra D, Asad M, Mitra M, Yavvari PS, Gupta S, Vedantham M, Ranga P, Komalla V, Pal S, Sharma P, Kapil A, Singh A, Singh N, Srivastava A, Thukral L, Bajaj A.. (2019) Deciphering the Role of Intramolecular Networking in Cholic Acid-Peptide Conjugates on the Lipopolysaccharide Surface in Combating Gram-Negative Bacterial Infections., 62 (4): [PMID:30688460] [10.1021/acs.jmedchem.8b01357]

(S)-((3R,5R,7S,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-(benzyloxy)-5-oxopentan-2-yl)-7-(3-((S)-2,5-diaminopentanamido)-2-oxopropyl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,12-diyl) bis(2-((S)-2,5-diaminopentanamido)acetate) trihydrochloride

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source