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

ID: ALA5287511

Chembl Id: CHEMBL5287511

Max Phase: Preclinical

Molecular Formula: C14H18ClN7O3S

Molecular Weight: 363.40

Names and Identifiers

Canonical SMILES:  CN1Cc2c(NCc3ccc(NS(N)(=O)=O)cc3)ncnc2NC1=O.Cl

Standard InChI:  InChI=1S/C14H17N7O3S.ClH/c1-21-7-11-12(17-8-18-13(11)19-14(21)22)16-6-9-2-4-10(5-3-9)20-25(15,23)24;/h2-5,8,20H,6-7H2,1H3,(H2,15,23,24)(H2,16,17,18,19,22);1H

Standard InChI Key:  MINQRFSWZOXCQF-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: 363.40

Molecular Weight (Monoisotopic): 363.1114

AlogP: 0.68

#Rotatable Bonds: 5

Polar Surface Area: 142.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.23

CX Basic pKa: 4.04

CX LogP: -0.54

CX LogD: -0.55

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.98

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