3-(2-((5-methoxy-2-(piperidin-1-yl)phenyl)amino)ethyl)-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

ID: ALA5199015

Chembl Id: CHEMBL5199015

PubChem CID: 168286851

Max Phase: Preclinical

Molecular Formula: C24H31N3O4

Molecular Weight: 425.53

Names and Identifiers

Canonical SMILES:  COc1ccc(N2CCCCC2)c(NCCC2COC3(C=CC(=O)C=C3)N(C)C2=O)c1

Standard InChI:  InChI=1S/C24H31N3O4/c1-26-23(29)18(17-31-24(26)11-8-19(28)9-12-24)10-13-25-21-16-20(30-2)6-7-22(21)27-14-4-3-5-15-27/h6-9,11-12,16,18,25H,3-5,10,13-15,17H2,1-2H3

Standard InChI Key:  RFPIMPYEYUJNGI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199015

   ---

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: 425.53

Molecular Weight (Monoisotopic): 425.2315

AlogP: 2.98

#Rotatable Bonds: 6

Polar Surface Area: 71.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.65

CX LogP: 3.05

CX LogD: 3.04

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.76

Np Likeness Score: -0.28

References

1. Dhorma LP, Teli MK, Nangunuri BG, Venkanna A, Ragam R, Maturi A, Mirzaei A, Vo DK, Maeng HJ, Kim MH..  (2022)  Positioning of an unprecedented 1,5-oxaza spiroquinone scaffold into SMYD2 inhibitors in epigenetic space.,  227  [PMID:34656041] [10.1016/j.ejmech.2021.113880]

Source

Source(1):

• Scientific Literature