ID: ALA5278811

Max Phase: Preclinical

Molecular Formula: C16H19ClN4O3S

Molecular Weight: 346.41

Representations

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

Standard InChI:  InChI=1S/C16H18N4O3S.ClH/c1-20-10-14-13(6-7-17-15(14)19-16(20)21)12-5-3-4-11(8-12)9-18-24(2,22)23;/h3-8,18H,9-10H2,1-2H3,(H,17,19,21);1H

Standard InChI Key:  RCVUBSHDRCOUQO-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: 346.41

Molecular Weight (Monoisotopic): 346.1100

AlogP: 1.78

#Rotatable Bonds: 4

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: 11.17

CX Basic pKa: 3.74

CX LogP: 0.54

CX LogD: 0.54

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.88

Np Likeness Score: -0.60

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