ID: ALA4646315

Max Phase: Preclinical

Molecular Formula: C24H32NO5PS

Molecular Weight: 477.56

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cccc(SC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)c1

Standard InChI:  InChI=1S/C24H32NO5PS/c1-29-22-3-2-4-23(13-22)32-15-17-5-6-19-12-20(8-7-18(19)11-17)21-9-10-24(25,14-21)16-30-31(26,27)28/h2-4,7-8,12-13,17,21H,5-6,9-11,14-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1

Standard InChI Key:  LMYHLCLZWOIUDH-QATBIIFWSA-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: 477.56

Molecular Weight (Monoisotopic): 477.1739

AlogP: 4.67

#Rotatable Bonds: 8

Polar Surface Area: 102.01

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.68

CX Basic pKa: 10.42

CX LogP: 3.49

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: 0.38

References

1. Xiao Z, Yang MG, Dhar TGM, Xiao HY, Gilmore JL, Marcoux D, McIntyre KW, Taylor TL, Shi H, Levesque PC, Marino AM, Cornelius G, Mathur A, Shen DR, Cvijic ME, Lehman-McKeeman LD, Sun H, Xie JH, Carter PH, Dyckman AJ..  (2020)  Aryl Ether-Derived Sphingosine-1-Phosphate Receptor (S1P₁) Modulators: Optimization of the PK, PD, and Safety Profiles.,  11  (9): [PMID:32944145] [10.1021/acsmedchemlett.0c00333]

Source

Source(1):

• Scientific Literature