ID: ALA4588023

Max Phase: Preclinical

Molecular Formula: C24H45NO3

Molecular Weight: 395.63

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21(2)3/h11-12,21-22H,4-10,13-20H2,1-3H3,(H,25,26)(H,27,28)/b12-11-/t22-/m1/s1

Standard InChI Key:  UMOAAMQGRRCHPA-SSSWZJSRSA-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: 395.63

Molecular Weight (Monoisotopic): 395.3399

AlogP: 6.64

#Rotatable Bonds: 19

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.26

CX Basic pKa:

CX LogP: 7.50

CX LogD: 4.51

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.19

Np Likeness Score: 0.50

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