3-((1-(3-benzylphenyl)-1H-1,2,3-triazol-4-yl)methyl)-5-phenyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

ID: ALA5181874

Chembl Id: CHEMBL5181874

PubChem CID: 164883899

Max Phase: Preclinical

Molecular Formula: C31H26N4O3

Molecular Weight: 502.57

Names and Identifiers

Canonical SMILES:  O=C1C=CC2(C=C1)OCC(Cc1cn(-c3cccc(Cc4ccccc4)c3)nn1)C(=O)N2c1ccccc1

Standard InChI:  InChI=1S/C31H26N4O3/c36-29-14-16-31(17-15-29)35(27-11-5-2-6-12-27)30(37)25(22-38-31)20-26-21-34(33-32-26)28-13-7-10-24(19-28)18-23-8-3-1-4-9-23/h1-17,19,21,25H,18,20,22H2

Standard InChI Key:  OTEGXLWHPYDRNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181874

   ---

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: 502.57

Molecular Weight (Monoisotopic): 502.2005

AlogP: 4.47

#Rotatable Bonds: 6

Polar Surface Area: 77.32

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.09

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.43

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