ID: ALA5198726

Max Phase: Preclinical

Molecular Formula: C21H21BrN2O3

Molecular Weight: 429.31

Representations

Canonical SMILES:  COC(=O)C1CN(Cc2ccc(C3=NOC(c4ccccc4Br)C3)cc2)C1

Standard InChI:  InChI=1S/C21H21BrN2O3/c1-26-21(25)16-12-24(13-16)11-14-6-8-15(9-7-14)19-10-20(27-23-19)17-4-2-3-5-18(17)22/h2-9,16,20H,10-13H2,1H3

Standard InChI Key:  URIACFHQSCWWJS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.31

Molecular Weight (Monoisotopic): 428.0736

AlogP: 3.92

#Rotatable Bonds: 5

Polar Surface Area: 51.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.13

CX LogP: 3.99

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -0.90

References

1. Park SJ, Yeon SK, Kim Y, Kim HJ, Kim S, Kim J, Choi JW, Kim B, Lee EH, Kim R, Seo SH, Lee J, Kim JW, Lee HY, Hwang H, Bahn YS, Cheong E, Park JH, Park KD..  (2022)  Discovery of Novel Sphingosine-1-Phosphate-1 Receptor Agonists for the Treatment of Multiple Sclerosis.,  65  (4.0): [PMID:35077170] [10.1021/acs.jmedchem.1c01979]

Source

Source(1):

• Scientific Literature