ID: ALA2312698

Max Phase: Preclinical

Molecular Formula: C10H18N4O2

Molecular Weight: 226.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)NC(=O)N(CN2CCNCC2)C1=O

Standard InChI:  InChI=1S/C10H18N4O2/c1-10(2)8(15)14(9(16)12-10)7-13-5-3-11-4-6-13/h11H,3-7H2,1-2H3,(H,12,16)

Standard InChI Key:  LJNMTXMGPGCHPD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 226.28

Molecular Weight (Monoisotopic): 226.1430

AlogP: -0.82

#Rotatable Bonds: 2

Polar Surface Area: 64.68

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.80

CX Basic pKa: 8.91

CX LogP: -0.63

CX LogD: -2.15

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.60

Np Likeness Score: -1.41

References

1. Wei L, Wasilewski E, Chakka SK, Bello AM, Moscarello MA, Kotra LP..  (2013)  Novel inhibitors of protein arginine deiminase with potential activity in multiple sclerosis animal model.,  56  (4): [PMID:23421315] [10.1021/jm301755q]

2. Sarswat A, Wasilewski E, Chakka SK, Bello AM, Caprariello AV, Muthuramu CM, Stys PK, Dunn SE, Kotra LP..  (2017)  Inhibitors of protein arginine deiminases and their efficacy in animal models of multiple sclerosis.,  25  (9): [PMID:28341402] [10.1016/j.bmc.2017.03.006]

3. Yang C, Dong ZZ, Zhang J, Teng D, Luo X, Li D, Zhou Y..  (2021)  Peptidylarginine deiminases 4 as a promising target in drug discovery.,  226  [PMID:34520958] [10.1016/j.ejmech.2021.113840]

Source

Source(1):

• Scientific Literature