ID: ALA4089583

Max Phase: Preclinical

Molecular Formula: C10H14N4O2

Molecular Weight: 222.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)NC(=O)N(CCn2ccnc2)C1=O

Standard InChI:  InChI=1S/C10H14N4O2/c1-10(2)8(15)14(9(16)12-10)6-5-13-4-3-11-7-13/h3-4,7H,5-6H2,1-2H3,(H,12,16)

Standard InChI Key:  USNUJZRMQSHBOW-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: 222.25

Molecular Weight (Monoisotopic): 222.1117

AlogP: 0.21

#Rotatable Bonds: 3

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa: 6.78

CX LogP: -0.32

CX LogD: -0.39

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -1.72

References

1. 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]

Source

Source(1):

• Scientific Literature