ID: ALA3780541

Max Phase: Preclinical

Molecular Formula: C23H29ClN2O3

Molecular Weight: 380.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc(-c2ccc(-c3ccc(CCC(N)(CO)CO)cc3)cc2)co1.Cl

Standard InChI:  InChI=1S/C23H28N2O3.ClH/c1-2-3-22-25-21(14-28-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)12-13-23(24,15-26)16-27;/h4-11,14,26-27H,2-3,12-13,15-16,24H2,1H3;1H

Standard InChI Key:  OKLLUVVXZACUCT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.49

Molecular Weight (Monoisotopic): 380.2100

AlogP: 3.58

#Rotatable Bonds: 9

Polar Surface Area: 92.51

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.38

CX LogP: 3.33

CX LogD: 1.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: 0.06

References

1. Xiao Q, Jin J, Wang X, Hu J, Xi M, Tian Y, Yin D..  (2016)  Synthesis, identification, and biological activity of metabolites of two novel selective S1P1 agonists.,  24  (10): [PMID:27068143] [10.1016/j.bmc.2016.03.059]

2. Xiao Q,Hu M,Chen S,Shi Z,Hu J,Xie P,Yin D.  (2020)  Design and synthesis of analogues of the sphingosine-1-phosphate receptor 1 agonist IMMH001 with improved phosphorylation rate in human blood.,  28  (21.0): [PMID:33065444] [10.1016/j.bmc.2020.115722]

Source

Source(1):

• Scientific Literature