ID: ALA2001850

Max Phase: Preclinical

Molecular Formula: C8H12N4O4

Molecular Weight: 228.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncn(C2C[C@H](O)[C@@H](CO)O2)c(=O)n1

Standard InChI:  InChI=1S/C8H12N4O4/c9-7-10-3-12(8(15)11-7)6-1-4(14)5(2-13)16-6/h3-6,13-14H,1-2H2,(H2,9,11,15)/t4-,5+,6?/m0/s1

Standard InChI Key:  XAUDJQYHKZQPEU-YRZWDFBDSA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 228.21

Molecular Weight (Monoisotopic): 228.0859

AlogP: -2.14

#Rotatable Bonds: 2

Polar Surface Area: 123.49

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: -2.16

CX LogD: -2.16

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.53

Np Likeness Score: 1.11

References

1. PubChem BioAssay data set, 

2. Lamiable-Oulaidi F, Harijan RK, Shaffer KJ, Crump DR, Sun Y, Du Q, Gulab SA, Khan AA, Luxenburger A, Woolhouse AD, Sidoli S, Tyler PC, Schramm VL..  (2022)  Synthesis and Characterization of Transition-State Analogue Inhibitors against Human DNA Methyltransferase 1.,  65  (7.0): [PMID:35324190] [10.1021/acs.jmedchem.1c01869]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays