ID: ALA5285067

Max Phase: Preclinical

Molecular Formula: C15H26ClN7O3S

Molecular Weight: 383.48

Representations

Canonical SMILES:  CN1Cc2c(N3CCC(CCNS(N)(=O)=O)CC3)ncnc2N(C)C1=O.Cl

Standard InChI:  InChI=1S/C15H25N7O3S.ClH/c1-20-9-12-13(21(2)15(20)23)17-10-18-14(12)22-7-4-11(5-8-22)3-6-19-26(16,24)25;/h10-11,19H,3-9H2,1-2H3,(H2,16,24,25);1H

Standard InChI Key:  BAWTYPQYXSGUBT-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: 383.48

Molecular Weight (Monoisotopic): 383.1740

AlogP: -0.12

#Rotatable Bonds: 5

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: 11.68

CX Basic pKa: 2.62

CX LogP: -0.79

CX LogD: -0.79

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.02

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