ID: ALA5289139

Max Phase: Preclinical

Molecular Formula: C12H20ClN7O3S

Molecular Weight: 341.40

Representations

Canonical SMILES:  CN1Cc2c(ncnc2N2CCC(NS(N)(=O)=O)CC2)NC1=O.Cl

Standard InChI:  InChI=1S/C12H19N7O3S.ClH/c1-18-6-9-10(16-12(18)20)14-7-15-11(9)19-4-2-8(3-5-19)17-23(13,21)22;/h7-8,17H,2-6H2,1H3,(H2,13,21,22)(H,14,15,16,20);1H

Standard InChI Key:  BIJDXKKTECXBRW-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: 341.40

Molecular Weight (Monoisotopic): 341.1270

AlogP: -0.78

#Rotatable Bonds: 3

Polar Surface Area: 133.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.36

CX Basic pKa: 3.96

CX LogP: -1.48

CX LogD: -1.48

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.98

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