ID: ALA4089260

Max Phase: Preclinical

Molecular Formula: C19H22N6O2

Molecular Weight: 366.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cccc1C(=O)N[C@@H](CCn1ccnn1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C19H22N6O2/c1-24-11-5-8-17(24)19(27)22-16(9-12-25-13-10-21-23-25)18(26)20-14-15-6-3-2-4-7-15/h2-8,10-11,13,16H,9,12,14H2,1H3,(H,20,26)(H,22,27)/t16-/m0/s1

Standard InChI Key:  OCRQOIFWOQMOSR-INIZCTEOSA-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: 366.43

Molecular Weight (Monoisotopic): 366.1804

AlogP: 1.12

#Rotatable Bonds: 8

Polar Surface Area: 93.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.77

CX LogP: 1.01

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.61

References

1. Tejeda EJC, Bello AM, Wasilewski E, Koebel A, Dunn S, Kotra LP..  (2017)  Noncovalent Protein Arginine Deiminase (PAD) Inhibitors Are Efficacious in Animal Models of Multiple Sclerosis.,  60  (21): [PMID:29045782] [10.1021/acs.jmedchem.7b01102]

Source

Source(1):

• Scientific Literature