(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-(((4-(((4'-chloro-[1,1'-biphenyl]-3-yl)methyl)amino)butyl)thio)methyl)tetrahydrofuran-3,4-diol

ID: ALA5185202

Chembl Id: CHEMBL5185202

PubChem CID: 137796783

Max Phase: Preclinical

Molecular Formula: C27H31ClN6O3S

Molecular Weight: 555.10

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H31ClN6O3S/c28-20-8-6-18(7-9-20)19-5-3-4-17(12-19)13-30-10-1-2-11-38-14-21-23(35)24(36)27(37-21)34-16-33-22-25(29)31-15-32-26(22)34/h3-9,12,15-16,21,23-24,27,30,35-36H,1-2,10-11,13-14H2,(H2,29,31,32)/t21-,23-,24-,27-/m1/s1

Standard InChI Key:  UDFJXRJYAZANFF-VBHAUSMQSA-N

Alternative Forms

1. Parent:

   

   ALA5185202

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 555.10

Molecular Weight (Monoisotopic): 554.1867

AlogP: 3.65

#Rotatable Bonds: 11

Polar Surface Area: 131.34

Molecular Species: BASE

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.47

CX Basic pKa: 9.72

CX LogP: 3.48

CX LogD: 1.20

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.10

References

1. Talukdar A, Mukherjee A, Bhattacharya D..  (2022)  Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues.,  65  (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208]

Source

Source(1):

• Scientific Literature