ID: ALA5269611

Max Phase: Preclinical

Molecular Formula: C14H16ClN5O3S

Molecular Weight: 333.37

Representations

Canonical SMILES:  Cl.NS(=O)(=O)NCc1cccc(-c2ccnc3c2CNC(=O)N3)c1

Standard InChI:  InChI=1S/C14H15N5O3S.ClH/c15-23(21,22)18-7-9-2-1-3-10(6-9)11-4-5-16-13-12(11)8-17-14(20)19-13;/h1-6,18H,7-8H2,(H2,15,21,22)(H2,16,17,19,20);1H

Standard InChI Key:  RUDABPVNPNYRLI-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: 333.37

Molecular Weight (Monoisotopic): 333.0896

AlogP: 0.68

#Rotatable Bonds: 4

Polar Surface Area: 126.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa: 3.75

CX LogP: -0.14

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.65

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