ID: ALA5265786

Max Phase: Preclinical

Molecular Formula: C16H20ClN5O3S

Molecular Weight: 361.43

Representations

Canonical SMILES:  CN1Cc2c(-c3ccc(CN(C)S(N)(=O)=O)cc3)ccnc2NC1=O.Cl

Standard InChI:  InChI=1S/C16H19N5O3S.ClH/c1-20-10-14-13(7-8-18-15(14)19-16(20)22)12-5-3-11(4-6-12)9-21(2)25(17,23)24;/h3-8H,9-10H2,1-2H3,(H2,17,23,24)(H,18,19,22);1H

Standard InChI Key:  RBSTWYKPSHZPEM-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: 361.43

Molecular Weight (Monoisotopic): 361.1209

AlogP: 1.36

#Rotatable Bonds: 4

Polar Surface Area: 108.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.25

CX Basic pKa: 3.76

CX LogP: 0.31

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.86

Np Likeness Score: -0.56

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