ID: ALA4562565

Max Phase: Preclinical

Molecular Formula: C24H48Cl2N4O3

Molecular Weight: 438.66

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C24H46N4O3.2ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(29)28-21(23(30)31)18-17-20-27-24(25)26;;/h9-10,21H,2-8,11-20H2,1H3,(H,28,29)(H,30,31)(H4,25,26,27);2*1H/b10-9-;;/t21-;;/m0../s1

Standard InChI Key:  ARYBZHNTGZMQTD-SPEXKWLKSA-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: 438.66

Molecular Weight (Monoisotopic): 438.3570

AlogP: 4.86

#Rotatable Bonds: 21

Polar Surface Area: 128.30

Molecular Species: ZWITTERION

HBA: 3

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.70

CX Basic pKa: 12.14

CX LogP: 3.69

CX LogD: 3.69

Aromatic Rings: 0

Heavy Atoms: 31

QED Weighted: 0.08

Np Likeness Score: 0.60

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