(S)-Amino(2-(3-(1-nonyl-1H-indol-5-yl)-1,2,4-oxadiazol-5-yl)pyrrolidin-l-yl)methaniminium chloride

ID: ALA4750447

Chembl Id: CHEMBL4750447

PubChem CID: 162651780

Max Phase: Preclinical

Molecular Formula: C24H35ClN6O

Molecular Weight: 422.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCn1ccc2cc(-c3noc([C@@H]4CCCN4C(=N)N)n3)ccc21.Cl

Standard InChI:  InChI=1S/C24H34N6O.ClH/c1-2-3-4-5-6-7-8-14-29-16-13-18-17-19(11-12-20(18)29)22-27-23(31-28-22)21-10-9-15-30(21)24(25)26;/h11-13,16-17,21H,2-10,14-15H2,1H3,(H3,25,26);1H/t21-;/m0./s1

Standard InChI Key:  LOKVKOGTMPSITM-BOXHHOBZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.58

Molecular Weight (Monoisotopic): 422.2794

AlogP: 5.47

#Rotatable Bonds: 10

Polar Surface Area: 96.96

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 11.23

CX LogP: 6.09

CX LogD: 3.62

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.26

Np Likeness Score: -1.23

References

1. Congdon M,Fritzemeier RG,Kharel Y,Brown AM,Serbulea V,Bevan DR,Lynch KR,Santos WL.  (2021)  Probing the substitution pattern of indole-based scaffold reveals potent and selective sphingosine kinase 2 inhibitors.,  212  [PMID:33445156] [10.1016/j.ejmech.2020.113121]

Source

Source(1):

• Scientific Literature