(S)-2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexyloxy)acetic acid

ID: ALA3885029

Chembl Id: CHEMBL3885029

PubChem CID: 134130667

Max Phase: Preclinical

Molecular Formula: C21H31NO6

Molecular Weight: 393.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@@H](COCC(=O)O)NC(=O)C(=O)CCCCc1ccc(OC)cc1

Standard InChI:  InChI=1S/C21H31NO6/c1-3-4-8-17(14-28-15-20(24)25)22-21(26)19(23)9-6-5-7-16-10-12-18(27-2)13-11-16/h10-13,17H,3-9,14-15H2,1-2H3,(H,22,26)(H,24,25)/t17-/m0/s1

Standard InChI Key:  SQMBLCLCAUKWIQ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3885029

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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: 393.48

Molecular Weight (Monoisotopic): 393.2151

AlogP: 2.75

#Rotatable Bonds: 15

Polar Surface Area: 101.93

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.86

CX Basic pKa: ┄

CX LogP: 3.75

CX LogD: 0.52

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.35

Np Likeness Score: 0.18

References

1. Smyrniotou A, Kokotou MG, Mouchlis VD, Barbayianni E, Kokotos G, Dennis EA, Constantinou-Kokotou V..  (2017)  2-Oxoamides based on dipeptides as selective calcium-independent phospholipase A2 inhibitors.,  25  (3): [PMID:28034646] [10.1016/j.bmc.2016.12.007]

Source

Source(1):

• Scientific Literature