N-((2S,3R)-5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl)hexadecane-1-sulfonamide

ID: ALA4753927

Chembl Id: CHEMBL4753927

PubChem CID: 162654286

Max Phase: Preclinical

Molecular Formula: C27H46ClNO4S

Molecular Weight: 516.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCS(=O)(=O)N[C@@H](CO)[C@H](O)/C=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H46ClNO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-34(32,33)29-26(23-30)27(31)21-18-24-16-19-25(28)20-17-24/h16-21,26-27,29-31H,2-15,22-23H2,1H3/b21-18+/t26-,27+/m0/s1

Standard InChI Key:  QJEFIYRQJCGHSX-VDZHKIJHSA-N

Alternative Forms

1. Parent:

   

   ALA4753927

   ---

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: 516.19

Molecular Weight (Monoisotopic): 515.2836

AlogP: 6.48

#Rotatable Bonds: 21

Polar Surface Area: 86.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.88

CX Basic pKa: ┄

CX LogP: 7.18

CX LogD: 7.16

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: 0.13

References

1. Kumari S,Carmona AV,Tiwari AK,Trippier PC.  (2020)  Amide Bond Bioisosteres: Strategies, Synthesis, and Successes.,  63  (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530]

Source

Source(1):

• Scientific Literature