5-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidine hydrochloride

ID: ALA5274733

Chembl Id: CHEMBL5274733

Max Phase: Preclinical

Molecular Formula: C14H16ClFN6O3S

Molecular Weight: 366.38

Names and Identifiers

Canonical SMILES:  CN1Cc2c(ncnc2-c2ccc(CNS(N)(=O)=O)c(F)c2)NC1=O.Cl

Standard InChI:  InChI=1S/C14H15FN6O3S.ClH/c1-21-6-10-12(17-7-18-13(10)20-14(21)22)8-2-3-9(11(15)4-8)5-19-25(16,23)24;/h2-4,7,19H,5-6H2,1H3,(H2,16,23,24)(H,17,18,20,22);1H

Standard InChI Key:  PAMVTAVUAQGFPL-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

Calculated Properties

Molecular Weight: 366.38

Molecular Weight (Monoisotopic): 366.0910

AlogP: 0.55

#Rotatable Bonds: 4

Polar Surface Area: 130.31

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 2.34

CX LogP: -0.09

CX LogD: -0.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.17

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