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

ID: ALA3627784

Chembl Id: CHEMBL3627784

PubChem CID: 122192909

Max Phase: Preclinical

Molecular Formula: C25H30ClN7O2

Molecular Weight: 459.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H29N7O2.ClH/c26-25(27)32-12-4-7-21(32)24-28-23(29-34-24)19-8-10-20(11-9-19)30-13-15-31(16-14-30)22(33)17-18-5-2-1-3-6-18;/h1-3,5-6,8-11,21H,4,7,12-17H2,(H3,26,27);1H/t21-;/m0./s1

Standard InChI Key:  NISPQSZZDFLLHB-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: 459.55

Molecular Weight (Monoisotopic): 459.2383

AlogP: 2.66

#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: 3.52

CX LogD: 1.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.46

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