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

ID: ALA3627782

Chembl Id: CHEMBL3627782

PubChem CID: 122192905

Max Phase: Preclinical

Molecular Formula: C24H30ClN7O

Molecular Weight: 431.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)no1

Standard InChI:  InChI=1S/C24H29N7O.ClH/c25-24(26)31-12-4-7-21(31)23-27-22(28-32-23)19-8-10-20(11-9-19)30-15-13-29(14-16-30)17-18-5-2-1-3-6-18;/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,25,26);1H/t21-;/m0./s1

Standard InChI Key:  CUEOGBQCPBHSCN-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: 431.54

Molecular Weight (Monoisotopic): 431.2434

AlogP: 3.09

#Rotatable Bonds: 5

Polar Surface Area: 98.51

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.30

CX LogP: 4.13

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.55

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