ID: ALA5280052

Max Phase: Preclinical

Molecular Formula: C14H17ClN6O3S

Molecular Weight: 348.39

Representations

Canonical SMILES:  CN1Cc2c(ncnc2-c2cccc(CNS(N)(=O)=O)c2)NC1=O.Cl

Standard InChI:  InChI=1S/C14H16N6O3S.ClH/c1-20-7-11-12(16-8-17-13(11)19-14(20)21)10-4-2-3-9(5-10)6-18-24(15,22)23;/h2-5,8,18H,6-7H2,1H3,(H2,15,22,23)(H,16,17,19,21);1H

Standard InChI Key:  RKVKHTPZJFZMJN-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: 348.39

Molecular Weight (Monoisotopic): 348.1005

AlogP: 0.41

#Rotatable Bonds: 4

Polar Surface Area: 130.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.39

CX Basic pKa: 2.44

CX LogP: -0.24

CX LogD: -0.24

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.85

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