ID: ALA4572247

Max Phase: Preclinical

Molecular Formula: C23H45ClN2O3

Molecular Weight: 396.62

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCN)C(=O)O.Cl

Standard InChI:  InChI=1S/C23H44N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(23(27)28)18-17-20-24;/h9-10,21H,2-8,11-20,24H2,1H3,(H,25,26)(H,27,28);1H/b10-9-;/t21-;/m0./s1

Standard InChI Key:  NXUHFNUAQPTZHP-QZNKMIFOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 396.62

Molecular Weight (Monoisotopic): 396.3352

AlogP: 5.33

#Rotatable Bonds: 20

Polar Surface Area: 92.42

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa: 9.90

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.19

Np Likeness Score: 0.70

References

1. Mostyn SN, Rawling T, Mohammadi S, Shimmon S, Frangos ZJ, Sarker S, Yousuf A, Vetter I, Ryan RM, Christie MJ, Vandenberg RJ..  (2019)  Development of an N-Acyl Amino Acid That Selectively Inhibits the Glycine Transporter 2 To Produce Analgesia in a Rat Model of Chronic Pain.,  62  (5): [PMID:30714733] [10.1021/acs.jmedchem.8b01775]

Source

Source(1):

• Scientific Literature