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

ID: ALA3627786

Chembl Id: CHEMBL3627786

PubChem CID: 122192913

Max Phase: Preclinical

Molecular Formula: C24H30ClN5O2

Molecular Weight: 419.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCc1cc(C)cc(Cc2ccc(-c3noc([C@@H]4CCCN4C(=N)N)n3)cc2)c1.Cl

Standard InChI:  InChI=1S/C24H29N5O2.ClH/c1-3-30-15-19-12-16(2)11-18(14-19)13-17-6-8-20(9-7-17)22-27-23(31-28-22)21-5-4-10-29(21)24(25)26;/h6-9,11-12,14,21H,3-5,10,13,15H2,1-2H3,(H3,25,26);1H/t21-;/m0./s1

Standard InChI Key:  QAUVBBYBXYSSLN-BOXHHOBZSA-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: 419.53

Molecular Weight (Monoisotopic): 419.2321

AlogP: 4.20

#Rotatable Bonds: 7

Polar Surface Area: 101.26

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.31

CX LogP: 5.11

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.97

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