ID: ALA5182696

Max Phase: Preclinical

Molecular Formula: C21H34ClN3O

Molecular Weight: 343.52

Representations

Canonical SMILES:  CCCCCCCCCCc1ccc(-c2noc(CCCN)n2)cc1.Cl

Standard InChI:  InChI=1S/C21H33N3O.ClH/c1-2-3-4-5-6-7-8-9-11-18-13-15-19(16-14-18)21-23-20(25-24-21)12-10-17-22;/h13-16H,2-12,17,22H2,1H3;1H

Standard InChI Key:  ZJJXKBLUUGLWDW-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: 343.52

Molecular Weight (Monoisotopic): 343.2624

AlogP: 5.31

#Rotatable Bonds: 13

Polar Surface Area: 64.94

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.04

CX LogP: 6.19

CX LogD: 3.66

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -0.87

References

1. Fritzemeier R, Foster D, Peralta A, Payette M, Kharel Y, Huang T, Lynch KR, Santos WL..  (2022)  Discovery of In Vivo Active Sphingosine-1-phosphate Transporter (Spns2) Inhibitors.,  65  (11.0): [PMID:35609189] [10.1021/acs.jmedchem.1c02171]

Source

Source(1):

• Scientific Literature