(R)-(1-(4-dodecylbenzyl)pyrrolidin-2-yl)methanol hydrochloride

ID: ALA4763909

Chembl Id: CHEMBL4763909

PubChem CID: 162661440

Max Phase: Preclinical

Molecular Formula: C24H42ClNO

Molecular Weight: 359.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCc1ccc(CN2CCC[C@@H]2CO)cc1.Cl

Standard InChI:  InChI=1S/C24H41NO.ClH/c1-2-3-4-5-6-7-8-9-10-11-13-22-15-17-23(18-16-22)20-25-19-12-14-24(25)21-26;/h15-18,24,26H,2-14,19-21H2,1H3;1H/t24-;/m1./s1

Standard InChI Key:  CMBJZXOSIPCMEZ-GJFSDDNBSA-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: 359.60

Molecular Weight (Monoisotopic): 359.3188

AlogP: 6.11

#Rotatable Bonds: 14

Polar Surface Area: 23.47

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 7.09

CX LogD: 5.27

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.19

References

1. Li H,Sibley CD,Kharel Y,Huang T,Brown AM,Wonilowicz LG,Bevan DR,Lynch KR,Santos WL.  (2021)  Lipophilic tail modifications of 2-(hydroxymethyl)pyrrolidine scaffold reveal dual sphingosine kinase 1 and 2 inhibitors.,  30  [PMID:33385956] [10.1016/j.bmc.2020.115941]

Source

Source(1):

• Scientific Literature