Adenine nucleotide analogue

ID: ALA3350535

Chembl Id: CHEMBL3350535

PubChem CID: 118718991

Max Phase: Preclinical

Molecular Formula: C16H27IN7O14P3

Molecular Weight: 761.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1nc(NCCCCNC(=O)CI)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H27IN7O14P3/c17-5-9(25)19-3-1-2-4-20-16-23-10-13(18)21-7-22-14(10)24(16)15-12(27)11(26)8(36-15)6-35-40(31,32)38-41(33,34)37-39(28,29)30/h7-8,11-12,15,26-27H,1-6H2,(H,19,25)(H,20,23)(H,31,32)(H,33,34)(H2,18,21,22)(H2,28,29,30)/t8-,11-,12-,15-/m1/s1

Standard InChI Key:  RYULCWWGYGDIKM-PMXXHBEXSA-N

Alternative Forms

1. Parent:

   

   ALA3350535

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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

Calculated Properties

Molecular Weight: 761.25

Molecular Weight (Monoisotopic): 760.9874

AlogP: -0.89

#Rotatable Bonds: 15

Polar Surface Area: 320.26

Molecular Species: ACID

HBA: 16

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 0.90

CX Basic pKa: 4.48

CX LogP: -4.61

CX LogD: -9.77

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.05

Np Likeness Score: 0.56

References

1. Hampton A, Patel AD, Chawla RR, Kappler F, Hai TT..  (1982)  Use of adenine nucleotide derivatives to assess the potential of exo-active-site-directed reagents as species- or isozyme-specific enzyme inactivators. 5. Interactions of adenosine 5'-triphosphate derivatives with rat pyruvate kinases, Escherichia coli thymidine kinase, and yeast and rat hexokinases.,  25  (4): [PMID:7040662] [10.1021/jm00346a011]

Source

Source(1):

• Scientific Literature