ID: ALA5195877

Max Phase: Preclinical

Molecular Formula: C21H31N9O3

Molecular Weight: 457.54

Representations

Canonical SMILES:  NCCCN(CCCNc1ccccn1)C[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m0/s1

Standard InChI Key:  YWUJVBSQHYBLFQ-YRFFXBIPSA-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: 457.54

Molecular Weight (Monoisotopic): 457.2550

AlogP: -0.42

#Rotatable Bonds: 11

Polar Surface Area: 173.49

Molecular Species: BASE

HBA: 12

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.47

CX Basic pKa: 9.87

CX LogP: -1.41

CX LogD: -4.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.02

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