2-((3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)amino)-2-oxoethyl 2-(6-ethynyl-2-methyl-1H-indol-3-yl)acetate

ID: ALA4210314

Chembl Id: CHEMBL4210314

PubChem CID: 145964989

Max Phase: Preclinical

Molecular Formula: C26H24N4O3

Molecular Weight: 440.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#Cc1ccc2c(CC(=O)OCC(=O)Nc3c(C)nn(-c4ccccc4)c3C)c(C)[nH]c2c1

Standard InChI:  InChI=1S/C26H24N4O3/c1-5-19-11-12-21-22(16(2)27-23(21)13-19)14-25(32)33-15-24(31)28-26-17(3)29-30(18(26)4)20-9-7-6-8-10-20/h1,6-13,27H,14-15H2,2-4H3,(H,28,31)

Standard InChI Key:  NEDWSHMWZTWNOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4210314

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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: 440.50

Molecular Weight (Monoisotopic): 440.1848

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 89.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.57

CX Basic pKa: 2.31

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -1.77

References

1. De Vita E, Schüler P, Lovell S, Lohbeck J, Kullmann S, Rabinovich E, Sananes A, Heßling B, Hamon V, Papo N, Hess J, Tate EW, Gunkel N, Miller AK..  (2018)  Depsipeptides Featuring a Neutral P1 Are Potent Inhibitors of Kallikrein-Related Peptidase 6 with On-Target Cellular Activity.,  61  (19): [PMID:30212625] [10.1021/acs.jmedchem.8b01106]

Source

Source(1):

• Scientific Literature