[6-(6-Amino-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl]-methanol

ID: ALA1321883

Cas Number: 362-75-4

PubChem CID: 2723654

Product Number: O101753, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H17N5O4

Molecular Weight: 307.31

Molecule Type: Small molecule

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Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(N)ncnc21

Standard InChI: InChI=1S/C13H17N5O4/c1-13(2)21-8-6(3-19)20-12(9(8)22-13)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19H,3H2,1-2H3,(H2,14,15,16)/t6-,8-,9-,12-/m1/s1

Standard InChI Key: LCCLUOXEZAHUNS-WOUKDFQISA-N

Molfile:

     RDKit          2D

 24 27  0  0  1  0  0  0  0  0999 V2000
    1.1588   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -3.4317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -3.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442    0.6901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.4351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    1.6726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1588   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5628   -2.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5023   -3.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956   -3.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -1.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0
  1 14  1  0
  2 11  1  0
  2 13  1  0
 12  3  1  0
  3 14  1  0
  4 19  1  0
 11  5  1  1
  5 15  1  0
  5 17  1  0
  6 16  1  0
  6 17  2  0
  7 15  2  0
  7 22  1  0
  8 18  1  0
  8 22  2  0
  9 18  1  0
 10 11  1  0
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 13 19  1  1
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 14 21  1  0
 15 16  1  0
 16 18  2  0
 12 23  1  1
 10 24  1  1
M  END

Associated Targets(Human)

PI4K2A Tbio Phosphatidylinositol 4-kinase, PI4K (160 Activities)

Discover Target: PI4K2A

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

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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

TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)

Discover Target: TARDBP

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

USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

Discover Target: USP1

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

Natural Product: Yes	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: Yes

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: 307.31	Molecular Weight (Monoisotopic): 307.1281	AlogP: -0.18	#Rotatable Bonds: 2
Polar Surface Area: 117.54	Molecular Species: NEUTRAL	HBA: 9	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 3.94	CX LogP: -0.39	CX LogD: -0.39
Aromatic Rings: 2	Heavy Atoms: 22	QED Weighted: 0.78	Np Likeness Score: 0.98

[6-(6-Amino-purin-9-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl]-methanol

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source

1. Young RC, Jones M, Milliner KJ, Rana KK, Ward JG.. (1990) Purine derivatives as competitive inhibitors of human erythrocyte membrane phosphatidylinositol 4-kinase., 33 (8): [PMID:2165159] [10.1021/jm00170a005]
2. PubChem BioAssay data set,