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

ID: ALA5182950

Chembl Id: CHEMBL5182950

PubChem CID: 168280490

Max Phase: Preclinical

Molecular Formula: C21H21N3O3

Molecular Weight: 363.42

Names and Identifiers

Canonical SMILES:  CN1C(=O)C(CCNc2cnc3ccccc3c2)COC12C=CC(=O)C=C2

Standard InChI:  InChI=1S/C21H21N3O3/c1-24-20(26)16(14-27-21(24)9-6-18(25)7-10-21)8-11-22-17-12-15-4-2-3-5-19(15)23-13-17/h2-7,9-10,12-13,16,22H,8,11,14H2,1H3

Standard InChI Key:  OGWICWQGZKEHHY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5182950

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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: 363.42

Molecular Weight (Monoisotopic): 363.1583

AlogP: 2.53

#Rotatable Bonds: 4

Polar Surface Area: 71.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.74

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.90

Np Likeness Score: -0.30

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