methyl 4-(1-(pyrrolidin-1-yl)undec-2-yn-1-yl)benzoate

ID: ALA5188774

Chembl Id: CHEMBL5188774

PubChem CID: 168282346

Max Phase: Preclinical

Molecular Formula: C23H33NO2

Molecular Weight: 355.52

Names and Identifiers

Canonical SMILES:  CCCCCCCCC#CC(c1ccc(C(=O)OC)cc1)N1CCCC1

Standard InChI:  InChI=1S/C23H33NO2/c1-3-4-5-6-7-8-9-10-13-22(24-18-11-12-19-24)20-14-16-21(17-15-20)23(25)26-2/h14-17,22H,3-9,11-12,18-19H2,1-2H3

Standard InChI Key:  IKHWLHPJQKCKJG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188774

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 355.52

Molecular Weight (Monoisotopic): 355.2511

AlogP: 5.36

#Rotatable Bonds: 9

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.01

CX LogP: 6.56

CX LogD: 5.85

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: -0.12

References

1. Łowicki D, Przybylski P..  (2022)  Tandem construction of biological relevant aliphatic 5-membered N-heterocycles.,  235  [PMID:35344904] [10.1016/j.ejmech.2022.114303]

Source

Source(1):

• Scientific Literature