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

ID: ALA3627783

Chembl Id: CHEMBL3627783

PubChem CID: 122192907

Max Phase: Preclinical

Molecular Formula: C22H32ClN7O2

Molecular Weight: 425.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(=O)N1CCN(c2ccc(-c3noc([C@@H]4CCCN4C(=N)N)n3)cc2)CC1.Cl

Standard InChI:  InChI=1S/C22H31N7O2.ClH/c1-15(2)14-19(30)28-12-10-27(11-13-28)17-7-5-16(6-8-17)20-25-21(31-26-20)18-4-3-9-29(18)22(23)24;/h5-8,15,18H,3-4,9-14H2,1-2H3,(H3,23,24);1H/t18-;/m0./s1

Standard InChI Key:  QCEGUVQFBSCKAZ-FERBBOLQSA-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: 425.54

Molecular Weight (Monoisotopic): 425.2539

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 115.58

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.30

CX LogP: 3.09

CX LogD: 0.62

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: -1.48

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