tert-Butyl 4-((2-methoxyethyl)(6-(5-(methylsulfonyl)-2,3-dihydro-1H-indol-1-yl)pyrimidin-4-yl)amino)piperidine-1-carboxylate

ID: ALA4873459

PubChem CID: 164622064

Max Phase: Preclinical

Molecular Formula: C26H37N5O5S

Molecular Weight: 531.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCN(c1cc(N2CCc3cc(S(C)(=O)=O)ccc32)ncn1)C1CCN(C(=O)OC(C)(C)C)CC1

Standard InChI:  InChI=1S/C26H37N5O5S/c1-26(2,3)36-25(32)29-11-9-20(10-12-29)30(14-15-35-4)23-17-24(28-18-27-23)31-13-8-19-16-21(37(5,33)34)6-7-22(19)31/h6-7,16-18,20H,8-15H2,1-5H3

Standard InChI Key:  HTYWQJMNYWMUKO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873459

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 531.68

Molecular Weight (Monoisotopic): 531.2515

AlogP: 3.43

#Rotatable Bonds: 7

Polar Surface Area: 105.17

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.77

CX LogP: 2.77

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.53

Np Likeness Score: -1.60

References

1. Kubo O, Takami K, Kamaura M, Watanabe K, Miyashita H, Abe S, Matsuda K, Tsujihata Y, Odani T, Iwasaki S, Kitazaki T, Murata T, Sato K..  (2021)  Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives.,  41  [PMID:34010766] [10.1016/j.bmc.2021.116208]

Source

Source(1):

• Scientific Literature