3-(2-((9H-carbazol-9-yl)imino)ethyl)-5-methyl-1-oxa-5-azaspiro[5.5]undeca-7,10-diene-4,9-dione

ID: ALA5191647

Chembl Id: CHEMBL5191647

PubChem CID: 168286068

Max Phase: Preclinical

Molecular Formula: C24H21N3O3

Molecular Weight: 399.45

Names and Identifiers

Canonical SMILES:  CN1C(=O)C(C/C=N/n2c3ccccc3c3ccccc32)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C24H21N3O3/c1-26-23(29)17(16-30-24(26)13-10-18(28)11-14-24)12-15-25-27-21-8-4-2-6-19(21)20-7-3-5-9-22(20)27/h2-11,13-15,17H,12,16H2,1H3/b25-15+

Standard InChI Key:  UINTVEZGASXCJW-MFKUBSTISA-N

Alternative Forms

1. Parent:

   

   ALA5191647

   ---

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: 399.45

Molecular Weight (Monoisotopic): 399.1583

AlogP: 3.51

#Rotatable Bonds: 3

Polar Surface Area: 63.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.25

CX LogP: 3.12

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

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