Adenosine 5'-triphosphate derivative

Names and Identifiers

Canonical SMILES: CCCCNc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI: InChI=1S/C14H24N5O13P3/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(21)10(20)8(30-14)5-29-34(25,26)32-35(27,28)31-33(22,23)24/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,25,26)(H,27,28)(H,15,16,17)(H2,22,23,24)/t8-,10-,11-,14?/m1/s1

Standard InChI Key: LDLJTALPLRVDBD-OYBGHCQBSA-N

Molfile:

     RDKit          2D

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 24 13  2  0
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  7 26  1  6
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 29 13  1  0
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 15 31  1  6
 32 30  1  0
 33 32  1  0
 34 33  1  0
 35 34  1  0
  5  6  1  0
 14 15  1  0
 16 18  2  0
M  END

Alternative Forms

Parent:

ALA610404
[[(2R,3S,4R)-5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Alternative Forms:

ALA610404
sodium;[[[(2R,3S,4R)-5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate

Associated Targets(non-human)

Mat2a S-adenosylmethionine synthetase gamma form (83 Activities)

Discover Target: Mat2a

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

Mat1a S-adenosylmethionine synthetase (MAT 1 and MAT 2) (155 Activities)

Discover Target: Mat1a

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: 563.29	Molecular Weight (Monoisotopic): 563.0583	AlogP: 0.00	#Rotatable Bonds: 12
Polar Surface Area: 265.14	Molecular Species: ACID	HBA: 14	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 0.90	CX Basic pKa: 4.74	CX LogP: -3.71	CX LogD: -8.84
Aromatic Rings: 2	Heavy Atoms: 35	QED Weighted: 0.13	Np Likeness Score: 0.91

References

1. Kappler F, Hai TT, Hampton A.. (1986) Isozyme-specific enzyme inhibitors. 10. Adenosine 5'-triphosphate derivatives as substrates or inhibitors of methionine adenosyltransferases of rat normal and hepatoma tissues., 29 (3): [PMID:3950912] [10.1021/jm00153a003]

Source

Source(1):

Scientific Literature