ID: ALA5272310

Max Phase: Preclinical

Molecular Formula: C13H15ClN6O3S

Molecular Weight: 334.36

Representations

Canonical SMILES:  CN1Cc2c(ncnc2-c2cccc(NS(N)(=O)=O)c2)NC1=O.Cl

Standard InChI:  InChI=1S/C13H14N6O3S.ClH/c1-19-6-10-11(15-7-16-12(10)17-13(19)20)8-3-2-4-9(5-8)18-23(14,21)22;/h2-5,7,18H,6H2,1H3,(H2,14,21,22)(H,15,16,17,20);1H

Standard InChI Key:  XMMODXQXRMIGQB-UHFFFAOYSA-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: 334.36

Molecular Weight (Monoisotopic): 334.0848

AlogP: 0.74

#Rotatable Bonds: 3

Polar Surface Area: 130.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.17

CX Basic pKa: 2.42

CX LogP: -0.30

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.76

Np Likeness Score: -1.04

References

1. Jung JE, Jang Y, Jeong HJ, Kim SJ, Park K, Oh DH, Yu A, Park CS, Han SJ..  (2022)  Discovery of 3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one and 3,4-dihydropyrido[2,3-d]pyrimidin-2(1H)-one derivatives as novel ENPP1 inhibitors.,  75  [PMID:35995398] [10.1016/j.bmcl.2022.128947]

Source

Source(1):

• Scientific Literature