SID99356275

ID: ALA2137306

Chembl Id: CHEMBL2137306

PubChem CID: 285503

Max Phase: Preclinical

Molecular Formula: C15H19N3O3

Molecular Weight: 289.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCC2(CC1)NC(=O)c1ccccc1N2

Standard InChI:  InChI=1S/C15H19N3O3/c1-2-21-14(20)18-9-7-15(8-10-18)16-12-6-4-3-5-11(12)13(19)17-15/h3-6,16H,2,7-10H2,1H3,(H,17,19)

Standard InChI Key:  LCNLCXYJICQLRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2137306

   ethyl 4'-oxo-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinazoline]-1-carboxylate

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: 289.34

Molecular Weight (Monoisotopic): 289.1426

AlogP: 1.79

#Rotatable Bonds: 1

Polar Surface Area: 70.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.23

CX Basic pKa: 0.82

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -0.80

References

1. PubChem BioAssay data set, 

2. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays