3-(4-((4,9-dioxo-5-phenyl-1-oxa-5-azaspiro[5.5]undeca-7,10-dien-3-yl)methyl)-1H-1,2,3-triazol-1-yl)benzonitrile

ID: ALA5202235

Chembl Id: CHEMBL5202235

PubChem CID: 164883884

Max Phase: Preclinical

Molecular Formula: C25H19N5O3

Molecular Weight: 437.46

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(-n2cc(CC3COC4(C=CC(=O)C=C4)N(c4ccccc4)C3=O)nn2)c1

Standard InChI:  InChI=1S/C25H19N5O3/c26-15-18-5-4-8-22(13-18)29-16-20(27-28-29)14-19-17-33-25(11-9-23(31)10-12-25)30(24(19)32)21-6-2-1-3-7-21/h1-13,16,19H,14,17H2

Standard InChI Key:  BYYXKRRMENJYRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5202235

   ---

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: 437.46

Molecular Weight (Monoisotopic): 437.1488

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 101.11

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.09

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.84

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