ID: ALA5281585

Max Phase: Preclinical

Molecular Formula: C21H21N5O3S

Molecular Weight: 423.50

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCc2cccc(-c3ncnc4c3CN(C)C(=O)N4)c2)cc1

Standard InChI:  InChI=1S/C21H21N5O3S/c1-14-6-8-17(9-7-14)30(28,29)24-11-15-4-3-5-16(10-15)19-18-12-26(2)21(27)25-20(18)23-13-22-19/h3-10,13,24H,11-12H2,1-2H3,(H,22,23,25,27)

Standard InChI Key:  LNCHUMAWWYENMW-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: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.22

CX Basic pKa: 2.44

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -1.07

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