(S)-2-(3-(4-(phenylsulfonylmethyl)phenyl)-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboximidamide hydrochloride

ID: ALA3627787

Chembl Id: CHEMBL3627787

PubChem CID: 122192915

Max Phase: Preclinical

Molecular Formula: C20H22ClN5O3S

Molecular Weight: 411.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1

Standard InChI:  InChI=1S/C20H21N5O3S.ClH/c21-20(22)25-12-4-7-17(25)19-23-18(24-28-19)15-10-8-14(9-11-15)13-29(26,27)16-5-2-1-3-6-16;/h1-3,5-6,8-11,17H,4,7,12-13H2,(H3,21,22);1H/t17-;/m0./s1

Standard InChI Key:  HNQQZPKAUQVBPU-LMOVPXPDSA-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

Calculated Properties

Molecular Weight: 411.49

Molecular Weight (Monoisotopic): 411.1365

AlogP: 2.74

#Rotatable Bonds: 5

Polar Surface Area: 126.17

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.31

CX LogP: 3.07

CX LogD: 0.60

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.61

References

1. Congdon MD, Childress ES, Patwardhan NN, Gumkowski J, Morris EA, Kharel Y, Lynch KR, Santos WL..  (2015)  Structure-activity relationship studies of the lipophilic tail region of sphingosine kinase 2 inhibitors.,  25  (21): [PMID:25862200] [10.1016/j.bmcl.2015.03.041]

Source

Source(1):

• Scientific Literature