SID24414409

ID: ALA1551510

PubChem CID: 16033926

Max Phase: Preclinical

Molecular Formula: C23H24N6O

Molecular Weight: 400.49

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1ccccc1N1CCN(c2ncnc3c2cnn3-c2ccc(C)cc2)CC1

Standard InChI: InChI=1S/C23H24N6O/c1-17-7-9-18(10-8-17)29-23-19(15-26-29)22(24-16-25-23)28-13-11-27(12-14-28)20-5-3-4-6-21(20)30-2/h3-10,15-16H,11-14H2,1-2H3

Standard InChI Key: AQYMZJOADURYRZ-UHFFFAOYSA-N

Molfile:

     RDKit          2D

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   -4.1445    1.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    4.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6295    2.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    1.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9310    2.8206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    5.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9310    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9094   -0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6454    8.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643   -1.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Associated Targets(Human)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

MAPT Tclin Microtubule-associated protein tau (95507 Activities)

Discover Target: MAPT

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

HEK293 (82097 Activities)

Explore this target

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

SLC2A1 Tchem Glucose transporter (14755 Activities)

Discover Target: SLC2A1

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

SLC2A2 Tchem Solute carrier family 2, facilitated glucose transporter member 2 (428 Activities)

Discover Target: SLC2A2

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

SLC2A3 Tchem Solute carrier family 2, facilitated glucose transporter member 3 (465 Activities)

Discover Target: SLC2A3

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: 400.49	Molecular Weight (Monoisotopic): 400.2012	AlogP: 3.46	#Rotatable Bonds: 4
Polar Surface Area: 59.31	Molecular Species: NEUTRAL	HBA: 7	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.07	CX LogP: 4.32	CX LogD: 4.32
Aromatic Rings: 4	Heavy Atoms: 30	QED Weighted: 0.52	Np Likeness Score: -1.82

SID24414409

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source

1. PubChem BioAssay data set,
2. Siebeneicher H, Bauser M, Buchmann B, Heisler I, Müller T, Neuhaus R, Rehwinkel H, Telser J, Zorn L.. (2016) Identification of novel GLUT inhibitors., 26 (7): [PMID:26949183] [10.1016/j.bmcl.2016.02.050]