(S)-N-(1-Amino-1-oxohexan-2-yl)-6-(4-methoxyphenyl)-2-oxohexanamide

ID: ALA3884194

Chembl Id: CHEMBL3884194

PubChem CID: 132819920

Max Phase: Preclinical

Molecular Formula: C19H28N2O4

Molecular Weight: 348.44

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H28N2O4/c1-3-4-8-16(18(20)23)21-19(24)17(22)9-6-5-7-14-10-12-15(25-2)13-11-14/h10-13,16H,3-9H2,1-2H3,(H2,20,23)(H,21,24)/t16-/m0/s1

Standard InChI Key:  GMHHKLKBOXEOHM-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3884194

   ---

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: 348.44

Molecular Weight (Monoisotopic): 348.2049

AlogP: 2.14

#Rotatable Bonds: 12

Polar Surface Area: 98.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.01

CX Basic pKa: ┄

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.45

Np Likeness Score: 0.00

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