ID: ALA5279977

Max Phase: Preclinical

Molecular Formula: C15H24ClN7O3S

Molecular Weight: 381.46

Representations

Canonical SMILES:  CN1Cc2c(ncnc2N2CCC3(CC2)CCN(S(N)(=O)=O)C3)NC1=O.Cl

Standard InChI:  InChI=1S/C15H23N7O3S.ClH/c1-20-8-11-12(19-14(20)23)17-10-18-13(11)21-5-2-15(3-6-21)4-7-22(9-15)26(16,24)25;/h10H,2-9H2,1H3,(H2,16,24,25)(H,17,18,19,23);1H

Standard InChI Key:  PZIFPOLVUWJLDH-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: 381.46

Molecular Weight (Monoisotopic): 381.1583

AlogP: -0.05

#Rotatable Bonds: 2

Polar Surface Area: 124.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.37

CX Basic pKa: 3.96

CX LogP: -0.89

CX LogD: -0.89

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -0.74

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