(S)-tert-Butyl 2-(6-(4-methoxyphenyl)-2-oxohexanamido)hexanoate

ID: ALA3883421

Chembl Id: CHEMBL3883421

PubChem CID: 132819921

Max Phase: Preclinical

Molecular Formula: C23H35NO5

Molecular Weight: 405.54

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H35NO5/c1-6-7-11-19(22(27)29-23(2,3)4)24-21(26)20(25)12-9-8-10-17-13-15-18(28-5)16-14-17/h13-16,19H,6-12H2,1-5H3,(H,24,26)/t19-/m0/s1

Standard InChI Key:  JJLFZUDJEHUWNU-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA3883421

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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: 405.54

Molecular Weight (Monoisotopic): 405.2515

AlogP: 3.99

#Rotatable Bonds: 12

Polar Surface Area: 81.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.99

CX Basic pKa: ┄

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: -0.01

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