(S)-N-(6-(indolin-1-yl)-6-oxohex-4-en-3-yl)-4-methyltetrahydro-2H-pyran-4-carboxamide

ID: ALA5269225

Chembl Id: CHEMBL5269225

Max Phase: Preclinical

Molecular Formula: C21H28N2O3

Molecular Weight: 356.47

Names and Identifiers

Canonical SMILES:  CC[C@@H](/C=C/C(=O)N1CCc2ccccc21)NC(=O)C1(C)CCOCC1

Standard InChI:  InChI=1S/C21H28N2O3/c1-3-17(22-20(25)21(2)11-14-26-15-12-21)8-9-19(24)23-13-10-16-6-4-5-7-18(16)23/h4-9,17H,3,10-15H2,1-2H3,(H,22,25)/b9-8+/t17-/m0/s1

Standard InChI Key:  HKSAQYQFICXXJS-IJDCCNJMSA-N

Alternative Forms

1. Parent:

   

   ALA5269225

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.47

Molecular Weight (Monoisotopic): 356.2100

AlogP: 2.84

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.05

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.83

Np Likeness Score: -0.38

References

1. Shen XB, Chen X, Zhang ZY, Wu FF, Liu XH..  (2021)  Cathepsin C inhibitors as anti-inflammatory drug discovery: Challenges and opportunities.,  225  [PMID:34492551] [10.1016/j.ejmech.2021.113818]

Source

Source(1):

• Scientific Literature