ID: ALA4576431

Max Phase: Preclinical

Molecular Formula: C23H43NO3S

Molecular Weight: 413.67

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b11-10-/t21-/m1/s1

Standard InChI Key:  ATFITIQQSWCPIQ-KUFMOJEASA-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: 413.67

Molecular Weight (Monoisotopic): 413.2964

AlogP: 6.35

#Rotatable Bonds: 20

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 6.90

CX LogD: 3.82

Aromatic Rings: 0

Heavy Atoms: 28

QED Weighted: 0.18

Np Likeness Score: 0.23

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