6-naphthalen-2-ylmethyl-2,3,4,6-tetrahydro-pyrimido[2,1-a]isoindol-6-ol

ID: ALA209092

Chembl Id: CHEMBL209092

PubChem CID: 15959160

Max Phase: Preclinical

Molecular Formula: C22H20N2O

Molecular Weight: 328.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1(Cc2ccc3ccccc3c2)c2ccccc2C2=NCCCN21

Standard InChI:  InChI=1S/C22H20N2O/c25-22(15-16-10-11-17-6-1-2-7-18(17)14-16)20-9-4-3-8-19(20)21-23-12-5-13-24(21)22/h1-4,6-11,14,25H,5,12-13,15H2

Standard InChI Key:  CGNWISKVGHJHDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA209092

   6-(2-naphthylmethyl)-3,4-dihydro-2H-pyrimido[1,2-b]isoindol-6-ol

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: 328.42

Molecular Weight (Monoisotopic): 328.1576

AlogP: 3.69

#Rotatable Bonds: 2

Polar Surface Area: 35.83

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.20

CX Basic pKa: 5.23

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: 0.23

References

1. del Olmo E, Barboza B, Ybarra MI, López-Pérez JL, Carrón R, Sevilla MA, Boselli C, San Feliciano A..  (2006)  Vasorelaxant activity of phthalazinones and related compounds.,  16  (10): [PMID:16513345] [10.1016/j.bmcl.2006.02.003]

2. Bedoya LM, del Olmo E, Sancho R, Barboza B, Beltrán M, García-Cadenas AE, Sánchez-Palomino S, López-Pérez JL, Muñoz E, San Feliciano A, Alcamí J..  (2006)  Anti-HIV activity of stilbene-related heterocyclic compounds.,  16  (15): [PMID:16713260] [10.1016/j.bmcl.2006.04.087]

Source

Source(1):

• Scientific Literature