(2S,3S,4R,5R)-5-(6-(6-(5-(dimethylamino)naphthalene-1-sulfonamido)hexylamino)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxytetrahydrofuran-2-carboxamide

ID: ALA4209152

Cas Number: 219982-12-4

PubChem CID: 10009321

Product Number: D288196, Order Now?

Max Phase: Preclinical

Molecular Formula: C30H40N8O6S

Molecular Weight: 640.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C30H40N8O6S/c1-4-31-29(41)26-24(39)25(40)30(44-26)38-18-35-23-27(33-17-34-28(23)38)32-15-7-5-6-8-16-36-45(42,43)22-14-10-11-19-20(22)12-9-13-21(19)37(2)3/h9-14,17-18,24-26,30,36,39-40H,4-8,15-16H2,1-3H3,(H,31,41)(H,32,33,34)/t24-,25+,26-,30+/m0/s1

Standard InChI Key:  CJDPJPUVKHWZHU-YRIIQKNPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4209152

   Dansyl-NECA

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: 640.77

Molecular Weight (Monoisotopic): 640.2792

AlogP: 1.75

#Rotatable Bonds: 14

Polar Surface Area: 183.83

Molecular Species: NEUTRAL

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.91

CX Basic pKa: 4.99

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.56

References

1. Köse M, Gollos S, Karcz T, Fiene A, Heisig F, Behrenswerth A, Kieć-Kononowicz K, Namasivayam V, Müller CE..  (2018)  Fluorescent-Labeled Selective Adenosine A2B Receptor Antagonist Enables Competition Binding Assay by Flow Cytometry.,  61  (10): [PMID:29681156] [10.1021/acs.jmedchem.7b01627]

Source

Source(1):

• Scientific Literature