ID: ALA5287838

Max Phase: Preclinical

Molecular Formula: C13H22ClN7O3S

Molecular Weight: 355.42

Representations

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

Standard InChI:  InChI=1S/C13H21N7O3S.ClH/c1-13(18-24(14,22)23)3-5-20(6-4-13)11-9-7-19(2)12(21)17-10(9)15-8-16-11;/h8,18H,3-7H2,1-2H3,(H2,14,22,23)(H,15,16,17,21);1H

Standard InChI Key:  MYZBQQRAEPMQJV-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: 355.42

Molecular Weight (Monoisotopic): 355.1427

AlogP: -0.39

#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: 10.33

CX Basic pKa: 3.96

CX LogP: -1.20

CX LogD: -1.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.49

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