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

ID: ALA5200671

Chembl Id: CHEMBL5200671

PubChem CID: 164883912

Max Phase: Preclinical

Molecular Formula: C25H26N2O3

Molecular Weight: 402.49

Names and Identifiers

Canonical SMILES:  CN1C(=O)C(CCNc2cccc(Cc3ccccc3)c2)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C25H26N2O3/c1-27-24(29)21(18-30-25(27)13-10-23(28)11-14-25)12-15-26-22-9-5-8-20(17-22)16-19-6-3-2-4-7-19/h2-11,13-14,17,21,26H,12,15-16,18H2,1H3

Standard InChI Key:  PCIKUPOMTXHTDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200671

   ---

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: 402.49

Molecular Weight (Monoisotopic): 402.1943

AlogP: 3.58

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.98

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.80

Np Likeness Score: 0.07

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