ID: ALA4576550

Max Phase: Preclinical

Molecular Formula: C22H39NO5

Molecular Weight: 397.56

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(22(27)28)18-21(25)26/h9-10,19H,2-8,11-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)/b10-9-/t19-/m1/s1

Standard InChI Key:  XFBKKGFUMFHHHK-ZBTAVZRMSA-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: 397.56

Molecular Weight (Monoisotopic): 397.2828

AlogP: 5.07

#Rotatable Bonds: 19

Polar Surface Area: 103.70

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 5.61

CX LogD: 0.41

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.21

Np Likeness Score: 0.59

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