ID: ALA5270128

Max Phase: Preclinical

Molecular Formula: C16H18ClN5O3S

Molecular Weight: 359.41

Representations

Canonical SMILES:  Cl.NS(=O)(=O)Nc1cccc(-c2ccnc3c2CN(C2CC2)C(=O)N3)c1

Standard InChI:  InChI=1S/C16H17N5O3S.ClH/c17-25(23,24)20-11-3-1-2-10(8-11)13-6-7-18-15-14(13)9-21(12-4-5-12)16(22)19-15;/h1-3,6-8,12,20H,4-5,9H2,(H2,17,23,24)(H,18,19,22);1H

Standard InChI Key:  FZJJZAKWQMXZGN-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: 359.41

Molecular Weight (Monoisotopic): 359.1052

AlogP: 1.87

#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: 10.57

CX Basic pKa: 3.72

CX LogP: 0.48

CX LogD: 0.48

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.78

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