ID: ALA4587165

Max Phase: Preclinical

Molecular Formula: C24H47ClN2O3

Molecular Weight: 410.64

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25;/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29);1H/b10-9-;/t22-;/m0./s1

Standard InChI Key:  BKGLCXGRZULZOA-VZVPTEFRSA-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: 410.64

Molecular Weight (Monoisotopic): 410.3508

AlogP: 5.72

#Rotatable Bonds: 21

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: 3.95

CX Basic pKa: 10.21

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.17

Np Likeness Score: 0.68

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