(S)-tert-Butyl 2-(2-(2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexanamido)acetamido)acetate

ID: ALA3884549

Chembl Id: CHEMBL3884549

PubChem CID: 132819918

Max Phase: Preclinical

Molecular Formula: C27H41N3O7

Molecular Weight: 519.64

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H41N3O7/c1-6-7-11-21(25(34)29-17-23(32)28-18-24(33)37-27(2,3)4)30-26(35)22(31)12-9-8-10-19-13-15-20(36-5)16-14-19/h13-16,21H,6-12,17-18H2,1-5H3,(H,28,32)(H,29,34)(H,30,35)/t21-/m0/s1

Standard InChI Key:  ZTXFWNSBPQGIKP-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA3884549

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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: 519.64

Molecular Weight (Monoisotopic): 519.2945

AlogP: 2.23

#Rotatable Bonds: 16

Polar Surface Area: 139.90

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.60

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.17

Np Likeness Score: -0.31

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