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Compounds
ALA4439546

(S)-N-tert-butyl-3-((4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-((2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)-16-ethyl-4-hydroxy-15-(((2S,3S,4S,5S,6S)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-dien-7-yl)-2-(N-methylacetamido)propanamide

ID: ALA4439546

Chembl Id: CHEMBL4439546

PubChem CID: 155513839

Max Phase: Preclinical

Molecular Formula: C47H81N3O15

Molecular Weight: 928.17

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](C[C@@H](C(=O)NC(C)(C)C)N(C)C(C)=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@@H]1OC

Standard InChI: InChI=1S/C47H81N3O15/c1-16-35-31(23-61-46-43(60-15)42(59-14)39(56)28(6)63-46)19-24(2)17-18-33(52)25(3)20-30(21-32(50(13)29(7)51)44(58)48-47(8,9)10)41(26(4)34(53)22-36(54)64-35)65-45-40(57)37(49(11)12)38(55)27(5)62-45/h17-19,25-28,30-32,34-35,37-43,45-46,53,55-57H,16,20-23H2,1-15H3,(H,48,58)/b18-17+,24-19+/t25-,26+,27-,28+,30-,31-,32+,34-,35-,37+,38-,39+,40-,41-,42+,43+,45+,46+/m1/s1

Standard InChI Key: VFBTWLMMHOSSBV-UGDGIHCISA-N

Alternative Forms

Parent:

ALA4439546
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Associated Targets(non-human)

Aliivibrio fischeri (131 Activities)

Explore this target

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: Unknown	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: 928.17	Molecular Weight (Monoisotopic): 927.5668	AlogP: 2.13	#Rotatable Bonds: 13
Polar Surface Area: 232.32	Molecular Species: NEUTRAL	HBA: 16	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 18	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.54	CX Basic pKa: 7.94	CX LogP: 2.00	CX LogD: 1.35
Aromatic Rings: ┄	Heavy Atoms: 65	QED Weighted: 0.17	Np Likeness Score: 1.27

References

1. Budragchaa T, Westermann B, Wessjohann LA.. (2019) Multicomponent synthesis of α-acylamino and α-acyloxy amide derivatives of desmycosin and their activity against gram-negative bacteria., 27 (15): [PMID:31229422] [10.1016/j.bmc.2019.05.046]

Source

Source(1):

Scientific Literature