ID: ALA5276459

Max Phase: Preclinical

Molecular Formula: C21H22ClN5O3S

Molecular Weight: 423.50

Representations

Canonical SMILES:  Cl.NS(=O)(=O)NCc1ccc(-c2ccnc3c2CN(Cc2ccccc2)C(=O)N3)cc1

Standard InChI:  InChI=1S/C21H21N5O3S.ClH/c22-30(28,29)24-12-15-6-8-17(9-7-15)18-10-11-23-20-19(18)14-26(21(27)25-20)13-16-4-2-1-3-5-16;/h1-11,24H,12-14H2,(H2,22,28,29)(H,23,25,27);1H

Standard InChI Key:  OYJQQJHUNAVEPT-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: 423.50

Molecular Weight (Monoisotopic): 423.1365

AlogP: 2.59

#Rotatable Bonds: 6

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: 11.11

CX Basic pKa: 3.75

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.69

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