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Compounds
ALA2387610

33-Deoxy-33-(4-methoxycarbonyl-triazol-1-yl)oligomycin A

ID: ALA2387610

Chembl Id: CHEMBL2387610

PubChem CID: 73352005

Max Phase: Preclinical

Molecular Formula: C49H77N3O12

Molecular Weight: 900.16

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@H](C)n3cc(C(=O)OC)nn3)O1)[C@H]2C

Standard InChI: InChI=1S/C49H77N3O12/c1-13-36-18-16-14-15-17-29(4)45(57)48(11,60)46(58)34(9)43(56)33(8)42(55)32(7)41(54)28(3)19-22-40(53)62-44-31(6)38(21-20-36)63-49(35(44)10)24-23-27(2)39(64-49)25-30(5)52-26-37(50-51-52)47(59)61-12/h14-16,18-19,22,26-36,38-39,41,43-45,54,56-57,60H,13,17,20-21,23-25H2,1-12H3/b15-14+,18-16+,22-19+/t27-,28-,29+,30-,31+,32-,33-,34-,35-,36-,38-,39-,41+,43+,44+,45-,48+,49-/m0/s1

Standard InChI Key: VWGHQXIBKARALB-YYJDSWCFSA-N

Alternative Forms

Parent:

ALA2387610
methyl 1-[(2S)-1-[(1R,2'S,3'S,4E,6S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-3',6,8,10,12,14,16,28,29-nonamethyl-3,9,13-trioxospiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,6'-oxane]-2'-yl]prop

Associated Targets(Human)

HCT-116 (91556 Activities)

Explore this target

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

K562 (73714 Activities)

Explore this target

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

Associated Targets(non-human)

Streptomyces fradiae (9 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: 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: 900.16	Molecular Weight (Monoisotopic): 899.5507	AlogP: 6.14	#Rotatable Bonds: 5
Polar Surface Area: 216.83	Molecular Species: NEUTRAL	HBA: 15	HBD: 4
#RO5 Violations: 3	HBA (Lipinski): 15	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.29	CX Basic pKa: ┄	CX LogP: 8.18	CX LogD: 8.18
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.24	Np Likeness Score: 1.49

References

1. Lysenkova LN, Turchin KF, Korolev AM, Dezhenkova LG, Bekker OB, Shtil AA, Danilenko VN, Preobrazhenskaya MN.. (2013) Synthesis and cytotoxicity of oligomycin A derivatives modified in the side chain., 21 (11): [PMID:23623676] [10.1016/j.bmc.2013.03.081]

Source

Source(1):

Scientific Literature