ID: ALA5279855

Max Phase: Preclinical

Molecular Formula: C14H24ClN7O3S

Molecular Weight: 369.45

Representations

Canonical SMILES:  CN1Cc2c(ncnc2N2CCC(CCNS(N)(=O)=O)CC2)NC1=O.Cl

Standard InChI:  InChI=1S/C14H23N7O3S.ClH/c1-20-8-11-12(19-14(20)22)16-9-17-13(11)21-6-3-10(4-7-21)2-5-18-25(15,23)24;/h9-10,18H,2-8H2,1H3,(H2,15,23,24)(H,16,17,19,22);1H

Standard InChI Key:  YYLTVRWDKDOEPK-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: 369.45

Molecular Weight (Monoisotopic): 369.1583

AlogP: -0.15

#Rotatable Bonds: 5

Polar Surface Area: 133.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa: 3.96

CX LogP: -0.65

CX LogD: -0.65

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.66

Np Likeness Score: -0.89

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