ID: ALA5268654

Max Phase: Preclinical

Molecular Formula: C15H17N5O3S

Molecular Weight: 347.40

Representations

Canonical SMILES:  CN1Cc2c(ncnc2-c2cccc(CNS(C)(=O)=O)c2)NC1=O

Standard InChI:  InChI=1S/C15H17N5O3S/c1-20-8-12-13(16-9-17-14(12)19-15(20)21)11-5-3-4-10(6-11)7-18-24(2,22)23/h3-6,9,18H,7-8H2,1-2H3,(H,16,17,19,21)

Standard InChI Key:  VWLYOBBLBKWDHO-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: 347.40

Molecular Weight (Monoisotopic): 347.1052

AlogP: 1.17

#Rotatable Bonds: 4

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.39

CX Basic pKa: 2.44

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.91

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