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Compounds
ALA2387612

N-(2-(dimethylamino)ethyl)-1-((S)-1-((1R,2'R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-5',6,8,10,12,14,16,28,29-nonamethyl-3,9,13-trioxo-3',4',5',6'-tetrahydro-2,26-dioxaspiro[bicyclo[23.3.1]nonacosa[4,18,20]triene-27,2'-pyran]-6'-yl)propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

ID: ALA2387612

Chembl Id: CHEMBL2387612

PubChem CID: 73347391

Max Phase: Preclinical

Molecular Formula: C52H85N5O11

Molecular Weight: 956.28

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)NCCN(C)C)nn3)O1)[C@H]2C

Standard InChI: InChI=1S/C52H85N5O11/c1-14-39-19-17-15-16-18-32(4)48(62)51(11,65)49(63)37(9)46(61)36(8)45(60)35(7)44(59)31(3)20-23-43(58)66-47-34(6)41(22-21-39)67-52(38(47)10)25-24-30(2)42(68-52)28-33(5)57-29-40(54-55-57)50(64)53-26-27-56(12)13/h15-17,19-20,23,29-39,41-42,44,46-48,59,61-62,65H,14,18,21-22,24-28H2,1-13H3,(H,53,64)/b16-15+,19-17+,23-20+/t30-,31-,32+,33-,34+,35-,36-,37-,38-,39-,41-,42-,44+,46+,47+,48-,51+,52-/m0/s1

Standard InChI Key: WDWBCCUITWDKBA-OLMBIZSYSA-N

Alternative Forms

Parent:

ALA2387612
N-[2-(dimethylamino)ethyl]-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,

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: 956.28	Molecular Weight (Monoisotopic): 955.6246	AlogP: 5.65	#Rotatable Bonds: 8
Polar Surface Area: 222.87	Molecular Species: BASE	HBA: 15	HBD: 5
#RO5 Violations: 3	HBA (Lipinski): 16	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.58	CX Basic pKa: 8.51	CX LogP: 7.47	CX LogD: 6.33
Aromatic Rings: 1	Heavy Atoms: 68	QED Weighted: 0.20	Np Likeness Score: 1.18

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