ID: ALA5278671

Max Phase: Preclinical

Molecular Formula: C14H16ClN5O3S

Molecular Weight: 333.37

Representations

Canonical SMILES:  CN1Cc2c(-c3cccc(NS(N)(=O)=O)c3)ccnc2NC1=O.Cl

Standard InChI:  InChI=1S/C14H15N5O3S.ClH/c1-19-8-12-11(5-6-16-13(12)17-14(19)20)9-3-2-4-10(7-9)18-23(15,21)22;/h2-7,18H,8H2,1H3,(H2,15,21,22)(H,16,17,20);1H

Standard InChI Key:  CPJXYOUEYPMMEB-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: 333.37

Molecular Weight (Monoisotopic): 333.0896

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 117.42

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.57

CX Basic pKa: 3.72

CX LogP: 0.02

CX LogD: 0.02

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -0.72

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