ID: ALA5287415

Max Phase: Preclinical

Molecular Formula: C13H15N7O3S

Molecular Weight: 349.38

Representations

Canonical SMILES:  CN1Cc2c(ncnc2Nc2ccc(NS(N)(=O)=O)cc2)NC1=O

Standard InChI:  InChI=1S/C13H15N7O3S/c1-20-6-10-11(15-7-16-12(10)18-13(20)21)17-8-2-4-9(5-3-8)19-24(14,22)23/h2-5,7,19H,6H2,1H3,(H2,14,22,23)(H2,15,16,17,18,21)

Standard InChI Key:  KTSSMDNIOHSBIJ-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: 349.38

Molecular Weight (Monoisotopic): 349.0957

AlogP: 0.81

#Rotatable Bonds: 4

Polar Surface Area: 142.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.29

CX Basic pKa: 3.24

CX LogP: -0.30

CX LogD: -0.30

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.90

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