ID: ALA5290604

Max Phase: Preclinical

Molecular Formula: C22H23ClN4O3S

Molecular Weight: 422.51

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCc2cccc(-c3ccnc4c3CN(C)C(=O)N4)c2)cc1.Cl

Standard InChI:  InChI=1S/C22H22N4O3S.ClH/c1-15-6-8-18(9-7-15)30(28,29)24-13-16-4-3-5-17(12-16)19-10-11-23-21-20(19)14-26(2)22(27)25-21;/h3-12,24H,13-14H2,1-2H3,(H,23,25,27);1H

Standard InChI Key:  WILFPVWIDLMZCT-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: 422.51

Molecular Weight (Monoisotopic): 422.1413

AlogP: 3.51

#Rotatable Bonds: 5

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.36

CX Basic pKa: 3.74

CX LogP: 3.17

CX LogD: 3.17

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -0.83

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