6-[3-(Dibenzothiophenyl)phenyl]-9-(beta-D-ribofuranosyl)-9H-purine 5'-monophosphate

ID: ALA3356090

Chembl Id: CHEMBL3356090

PubChem CID: 118721289

Max Phase: Preclinical

Molecular Formula: C28H23N4O7PS

Molecular Weight: 590.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(-c4cccc(-c5cccc6c5sc5ccccc56)c4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C28H23N4O7PS/c33-24-20(12-38-40(35,36)37)39-28(25(24)34)32-14-31-23-22(29-13-30-27(23)32)16-6-3-5-15(11-16)17-8-4-9-19-18-7-1-2-10-21(18)41-26(17)19/h1-11,13-14,20,24-25,28,33-34H,12H2,(H2,35,36,37)/t20-,24-,25-,28-/m1/s1

Standard InChI Key:  PIRFJRGEOQQQOU-QZHHGCDDSA-N

Alternative Forms

1. Parent:

   

   ALA3356090

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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: 590.55

Molecular Weight (Monoisotopic): 590.1025

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 160.05

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.15

CX Basic pKa: 2.03

CX LogP: 2.57

CX LogD: 0.14

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: 0.24

References

1. Amiable C, Paoletti J, Haouz A, Padilla A, Labesse G, Kaminski PA, Pochet S..  (2014)  6-(Hetero)Arylpurine nucleotides as inhibitors of the oncogenic target DNPH1: synthesis, structural studies and cytotoxic activities.,  85  [PMID:25108359] [10.1016/j.ejmech.2014.07.110]

Source

Source(1):

• Scientific Literature