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

ID: ALA4206734

Chembl Id: CHEMBL4206734

PubChem CID: 134415778

Max Phase: Preclinical

Molecular Formula: C25H26N6O3

Molecular Weight: 458.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2cc(C(=N)N)ccc12

Standard InChI:  InChI=1S/C25H26N6O3/c1-14-20(19-10-9-17(25(26)27)11-21(19)28-14)12-23(33)34-13-22(32)29-24-15(2)30-31(16(24)3)18-7-5-4-6-8-18/h4-11,28H,12-13H2,1-3H3,(H3,26,27)(H,29,32)

Standard InChI Key:  FVOAURGQNYSTPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4206734

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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: 458.52

Molecular Weight (Monoisotopic): 458.2066

AlogP: 3.29

#Rotatable Bonds: 7

Polar Surface Area: 138.88

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.72

CX Basic pKa: 11.03

CX LogP: 1.85

CX LogD: -0.09

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.19

Np Likeness Score: -1.53

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