ID: ALA5275034

Max Phase: Preclinical

Molecular Formula: C15H18ClN5O3S

Molecular Weight: 347.40

Representations

Canonical SMILES:  CN1Cc2c(-c3cccc(CNS(N)(=O)=O)c3)ccnc2NC1=O.Cl

Standard InChI:  InChI=1S/C15H17N5O3S.ClH/c1-20-9-13-12(5-6-17-14(13)19-15(20)21)11-4-2-3-10(7-11)8-18-24(16,22)23;/h2-7,18H,8-9H2,1H3,(H2,16,22,23)(H,17,19,21);1H

Standard InChI Key:  WNCRYZZEHPKTMR-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: 347.40

Molecular Weight (Monoisotopic): 347.1052

AlogP: 1.02

#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: 11.12

CX Basic pKa: 3.74

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.77

Np Likeness Score: -0.54

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