ID: ALA3392929

PubChem CID: 137007093

Max Phase: Preclinical

Molecular Formula: C46H62N4O11

Molecular Weight: 847.02

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O

Standard InChI: InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12+,20-15+,24-14-/t23-,25-,26+,27-,30-,37-,38+,41+,45-/m0/s1

Standard InChI Key: ATEBXHFBFRCZMA-GKADUICLSA-N

Molfile:

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M  END

Associated Targets(non-human)

Leishmania donovani (89745 Activities)

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

Plasmodium falciparum (966862 Activities)

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

Trypanosoma cruzi (99888 Activities)

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

Trypanosoma brucei rhodesiense (7991 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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 847.02	Molecular Weight (Monoisotopic): 846.4415	AlogP: 4.62	#Rotatable Bonds: 4
Polar Surface Area: 205.55	Molecular Species: NEUTRAL	HBA: 14	HBD: 5
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.88	CX Basic pKa: 7.87	CX LogP: 3.88	CX LogD: 3.94
Aromatic Rings: 1	Heavy Atoms: 61	QED Weighted: 0.26	Np Likeness Score: 1.73

References

1. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning, [10.6019/CHEMBL3392926]
2. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T.. (2012) Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification., 40 (12): [PMID:22961681] [10.1124/dmd.112.047068]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source