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Compounds
ALA5316209

SPARTEINE HYDROIODIDE

ID: ALA5316209

Max Phase: Preclinical

Molecular Formula: C15H27IN2

Molecular Weight: 234.39

This compound is not in our inventory system

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Nombres e identificadores

Canonical SMILES: C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1.I

Standard InChI: InChI=1S/C15H26N2.HI/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;/h12-15H,1-11H2;1H/t12-,13-,14-,15+;/m0./s1

Standard InChI Key: GNYRFSRGJVIYQB-UMEYXWOPSA-N

Molfile:

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.9713    1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5518    1.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2725    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7018    1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9407    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    1.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9518    2.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7957    2.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0660    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5256    2.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2244    2.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9779    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1168    1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8503    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    2.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951    1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5919    2.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8846    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854    0.7138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250   -0.0939    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  1  1  0
  7 13  1  0
 12  7  1  0
  2 11  1  0
 16 17  1  0
  2  3  1  0
 14  6  1  0
  9 11  1  0
 17  4  1  0
  6  9  1  0
  2 15  1  0
 16 10  1  0
 14 15  1  0
 10  9  1  0
 13  3  1  0
 11 12  1  0
 17 14  1  0
 16  8  1  0
  5  8  1  0
 11 18  1  1
  9 19  1  1
 17 20  1  6
 14 21  1  1
M  END

Objetivos asociados (humanos)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Disponibilidad: No	Prodrug: No

Drug Indications

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

Mecanismos de acción

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

Calculated Properties

Molecular Weight: 234.39	Molecular Weight (Monoisotopic): 234.2096	AlogP: 2.35	#Rotatable Bonds: ┄
Polar Surface Area: 6.48	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 9.16	CX LogP: 2.03	CX LogD: 0.04
Aromatic Rings: ┄	Heavy Atoms: 17	QED Weighted: 0.63	Np Likeness Score: 0.61

Referencias

1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152]
2. König, J J, Cui, Y Y, Nies, A T AT and Keppler, D D. 2000-01 A novel human organic anion transporting polypeptide localized to the basolateral hepatocyte membrane. [PMID:10644574]
3. Fu, Jiping J and 32 more authors. 2014-10-23 Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition. [PMID:25310383]
4. Marada, Venkata V V R VV, Flörl, Saskia S, Kühne, Annett A, Burckhardt, Gerhard G and Hagos, Yohannes Y. 2015-03-06 Interaction of human organic anion transporter polypeptides 1B1 and 1B3 with antineoplastic compounds. [PMID:25618019]
5. Boy, Kenneth M and 28 more authors. 2019-03-14 Identification and Preclinical Evaluation of the Bicyclic Pyrimidine γ-Secretase Modulator BMS-932481. [PMID:30891132]

Source

Source(1):

Scientific Literature

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