tert-butyl 2-((2S,3S)-2-(6-(4-methoxyphenyl)-2-oxohexanamido)-3-methylpentanamido)acetate

ID: ALA3884751

Chembl Id: CHEMBL3884751

PubChem CID: 134131578

Max Phase: Preclinical

Molecular Formula: C25H38N2O6

Molecular Weight: 462.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H38N2O6/c1-7-17(2)22(24(31)26-16-21(29)33-25(3,4)5)27-23(30)20(28)11-9-8-10-18-12-14-19(32-6)15-13-18/h12-15,17,22H,7-11,16H2,1-6H3,(H,26,31)(H,27,30)/t17-,22-/m0/s1

Standard InChI Key:  YSZPVKQXUGJTRC-JTSKRJEESA-N

Alternative Forms

1. Parent:

   

   ALA3884751

   ---

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: 462.59

Molecular Weight (Monoisotopic): 462.2730

AlogP: 2.97

#Rotatable Bonds: 13

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.88

CX Basic pKa: ┄

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.26

Np Likeness Score: -0.25

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