2-(1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl)propyl 5-(methylsulfonyl)indoline-1-carboxylate

ID: ALA5284750

Max Phase: Preclinical

Molecular Formula: C24H32N4O4S

Molecular Weight: 472.61

Names and Identifiers

Canonical SMILES:  CCc1cnc(N2CCC(C(C)COC(=O)N3CCc4cc(S(C)(=O)=O)ccc43)CC2)nc1

Standard InChI:  InChI=1S/C24H32N4O4S/c1-4-18-14-25-23(26-15-18)27-10-7-19(8-11-27)17(2)16-32-24(29)28-12-9-20-13-21(33(3,30)31)5-6-22(20)28/h5-6,13-15,17,19H,4,7-12,16H2,1-3H3

Standard InChI Key:  XZSYLJROTVZWRR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5284750

   ---

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: 472.61

Molecular Weight (Monoisotopic): 472.2144

AlogP: 3.49

#Rotatable Bonds: 6

Polar Surface Area: 92.70

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.00

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -1.27

References

1. Zhu Y, Zhao J, Luo L, Gao Y, Bao H, Li P, Zhang H..  (2021)  Research progress of indole compounds with potential antidiabetic activity.,  223  [PMID:34192642] [10.1016/j.ejmech.2021.113665]

Source

Source(1):

• Scientific Literature