(S)-tert-Butyl 2-(2-(2-oxo-6-phenylhexanamido)hexanamido)acetate

ID: ALA3883438

Chembl Id: CHEMBL3883438

PubChem CID: 132819916

Max Phase: Preclinical

Molecular Formula: C24H36N2O5

Molecular Weight: 432.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC[C@H](NC(=O)C(=O)CCCCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C24H36N2O5/c1-5-6-15-19(22(29)25-17-21(28)31-24(2,3)4)26-23(30)20(27)16-11-10-14-18-12-8-7-9-13-18/h7-9,12-13,19H,5-6,10-11,14-17H2,1-4H3,(H,25,29)(H,26,30)/t19-/m0/s1

Standard InChI Key:  BVTSAEBTMZEGOX-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3883438

   ---

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: 432.56

Molecular Weight (Monoisotopic): 432.2624

AlogP: 3.10

#Rotatable Bonds: 13

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.97

CX Basic pKa: ┄

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -0.14

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