(S)-3-Methyl 2-(2-oxohexadecanamido)butanoic acid

ID: ALA3769794

Chembl Id: CHEMBL3769794

PubChem CID: 127025411

Max Phase: Preclinical

Molecular Formula: C21H39NO4

Molecular Weight: 369.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)O)C(C)C

Standard InChI:  InChI=1S/C21H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20(24)22-19(17(2)3)21(25)26/h17,19H,4-16H2,1-3H3,(H,22,24)(H,25,26)/t19-/m0/s1

Standard InChI Key:  ZVJNWONHYXBMJL-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3769794

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.55

Molecular Weight (Monoisotopic): 369.2879

AlogP: 4.87

#Rotatable Bonds: 17

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.93

CX Basic pKa: ┄

CX LogP: 6.45

CX LogD: 3.25

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.28

Np Likeness Score: 0.18

References

1. Vasilakaki S, Barbayianni E, Leonis G, Papadopoulos MG, Mavromoustakos T, Gelb MH, Kokotos G..  (2016)  Development of a potent 2-oxoamide inhibitor of secreted phospholipase A2 guided by molecular docking calculations and molecular dynamics simulations.,  24  (8): [PMID:26970660] [10.1016/j.bmc.2016.02.040]

Source

Source(1):

• Scientific Literature