ID: ALA5205286

Max Phase: Preclinical

Molecular Formula: C15H20BrN5O5S

Molecular Weight: 462.33

Representations

Canonical SMILES:  Nc1ncnc2c1c(Br)cn2[C@H]1O[C@@H](CSCC[C@H](N)C(=O)O)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H20BrN5O5S/c16-6-3-21(13-9(6)12(18)19-5-20-13)14-11(23)10(22)8(26-14)4-27-2-1-7(17)15(24)25/h3,5,7-8,10-11,14,22-23H,1-2,4,17H2,(H,24,25)(H2,18,19,20)/t7-,8-,10-,11-,14-/m0/s1

Standard InChI Key:  DIULHULFPSIBAK-PVYXKRRNSA-N

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

Properties

Molecular Weight: 462.33

Molecular Weight (Monoisotopic): 461.0369

AlogP: -0.07

#Rotatable Bonds: 7

Polar Surface Area: 169.74

Molecular Species: ZWITTERION

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.81

CX Basic pKa: 9.50

CX LogP: -2.46

CX LogD: -2.45

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: 0.59

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