1'-(3-hydroxy-2-methoxybenzoyl)spiro[benzo[b]pyrrolo[1,2-d][1,4]oxazine-4,4'-piperidine]-1-carbonitrile

ID: ALA4243676

Chembl Id: CHEMBL4243676

PubChem CID: 145983055

Max Phase: Preclinical

Molecular Formula: C24H21N3O4

Molecular Weight: 415.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1c(O)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12

Standard InChI:  InChI=1S/C24H21N3O4/c1-30-22-17(5-4-7-19(22)28)23(29)26-13-11-24(12-14-26)21-10-9-16(15-25)27(21)18-6-2-3-8-20(18)31-24/h2-10,28H,11-14H2,1H3

Standard InChI Key:  NKLIBJZDQJQOBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4243676

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 415.45

Molecular Weight (Monoisotopic): 415.1532

AlogP: 3.59

#Rotatable Bonds: 2

Polar Surface Area: 87.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: ┄

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.69

Np Likeness Score: -0.45

References

1. Grande F, Occhiuzzi MA, Ioele G, Ragno G, Garofalo A..  (2018)  Benzopyrroloxazines containing a bridgehead nitrogen atom as promising scaffolds for the achievement of biologically active agents.,  151  [PMID:29609119] [10.1016/j.ejmech.2018.03.061]

Source

Source(1):

• Scientific Literature