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Compounds
ALA3342329

6-hydroxy-N-((S)-1-oxo-3-phenyl-1-((2R,6S,9S,11aS,17S,20aS)-2,6,9,10-tetramethyl-5,8,11,16,20-pentaoxooctadecahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-17-ylamino)propan-2-yl)hexa-2,4-dienamide

ID: ALA3342329

Chembl Id: CHEMBL3342329

PubChem CID: 101888488

Max Phase: Preclinical

Molecular Formula: C36H48N6O9

Molecular Weight: 708.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/C=C/CO)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1

Standard InChI: InChI=1S/C36H48N6O9/c1-22-18-29-36(50)51-21-27(39-32(46)26(19-25-12-7-5-8-13-25)38-30(44)15-9-6-10-17-43)34(48)41-16-11-14-28(41)35(49)40(4)24(3)31(45)37-23(2)33(47)42(29)20-22/h5-10,12-13,15,22-24,26-29,43H,11,14,16-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/b10-6+,15-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1

Standard InChI Key: ULTZGOUFEVWKKB-XGGQSHOLSA-N

Alternative Forms

Parent:

ALA3342329
(2E,4E)-6-hydroxy-N-[(2S)-1-oxo-3-phenyl-1-[[(3S,7S,9R,13S,16S,19S)-9,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]propan-2-yl]hexa-2,4-dienamide

Associated Targets(non-human)

Streptococcus pneumoniae (31063 Activities)

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

Neisseria meningitidis (411 Activities)

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

clpP ATP-dependent Clp protease proteolytic subunit (247 Activities)

Discover Target: clpP

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

Staphylococcus aureus (210822 Activities)

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

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 708.81	Molecular Weight (Monoisotopic): 708.3483	AlogP: -0.56	#Rotatable Bonds: 8
Polar Surface Area: 194.76	Molecular Species: NEUTRAL	HBA: 9	HBD: 4
#RO5 Violations: 1	HBA (Lipinski): 15	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.13	CX Basic pKa:	CX LogP: -0.65	CX LogD: -0.65
Aromatic Rings: 1	Heavy Atoms: 51	QED Weighted: 0.16	Np Likeness Score: 0.84

References

1. Goodreid JD, Wong K, Leung E, McCaw SE, Gray-Owen SD, Lough A, Houry WA, Batey RA.. (2014) Total synthesis and antibacterial testing of the A54556 cyclic acyldepsipeptides isolated from Streptomyces hawaiiensis., 77 (10): [PMID:25255326] [10.1021/np500158q]

Source

Source(1):

Scientific Literature