ID: ALA5278177

Max Phase: Preclinical

Molecular Formula: C15H17ClFN5O3S

Molecular Weight: 365.39

Representations

Canonical SMILES:  CN1Cc2c(-c3ccc(CNS(N)(=O)=O)c(F)c3)ccnc2NC1=O.Cl

Standard InChI:  InChI=1S/C15H16FN5O3S.ClH/c1-21-8-12-11(4-5-18-14(12)20-15(21)22)9-2-3-10(13(16)6-9)7-19-25(17,23)24;/h2-6,19H,7-8H2,1H3,(H2,17,23,24)(H,18,20,22);1H

Standard InChI Key:  LIWAANGLDUOPER-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: 365.39

Molecular Weight (Monoisotopic): 365.0958

AlogP: 1.16

#Rotatable Bonds: 4

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: 10.55

CX Basic pKa: 3.64

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -0.88

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