ID: ALA4592570

Max Phase: Preclinical

Molecular Formula: C28H45NO3

Molecular Weight: 443.67

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C28H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27(30)29-26(28(31)32)24-23-25-20-17-16-18-21-25/h9-10,16-18,20-21,26H,2-8,11-15,19,22-24H2,1H3,(H,29,30)(H,31,32)/b10-9-/t26-/m0/s1

Standard InChI Key:  UXNVVKWCGHAZIW-IMHHWWNFSA-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: 443.67

Molecular Weight (Monoisotopic): 443.3399

AlogP: 7.23

#Rotatable Bonds: 20

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: 4.18

CX Basic pKa:

CX LogP: 8.35

CX LogD: 5.30

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.16

Np Likeness Score: 0.45

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