4-(12-(4-Methylphenylsulfonamido)-2-oxododecanamido)butanoic acid

ID: ALA4540186

Chembl Id: CHEMBL4540186

PubChem CID: 155550026

Max Phase: Preclinical

Molecular Formula: C23H36N2O6S

Molecular Weight: 468.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)NCCCCCCCCCCC(=O)C(=O)NCCCC(=O)O)cc1

Standard InChI:  InChI=1S/C23H36N2O6S/c1-19-13-15-20(16-14-19)32(30,31)25-18-9-7-5-3-2-4-6-8-11-21(26)23(29)24-17-10-12-22(27)28/h13-16,25H,2-12,17-18H2,1H3,(H,24,29)(H,27,28)

Standard InChI Key:  HNXMVEIQLQIPDF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4540186

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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: 468.62

Molecular Weight (Monoisotopic): 468.2294

AlogP: 3.33

#Rotatable Bonds: 18

Polar Surface Area: 129.64

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.15

CX Basic pKa: ┄

CX LogP: 4.14

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.65

References

1. Antonopoulou G, Magrioti V, Kokotou MG, Nikolaou A, Barbayianni E, Mouchlis VD, Dennis EA, Kokotos G..  (2016)  2-Oxoamide inhibitors of cytosolic group IVA phospholipase A2 with reduced lipophilicity.,  24  (19): [PMID:27522578] [10.1016/j.bmc.2016.07.057]

Source

Source(1):

• Scientific Literature