6-(2-chloro-benzyl)-2,3,4,6-tetrahydro-pyrimido[2,1-a]isoindol-6-ol

ID: ALA207474

Chembl Id: CHEMBL207474

PubChem CID: 15959152

Max Phase: Preclinical

Molecular Formula: C18H17ClN2O

Molecular Weight: 312.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1(Cc2ccccc2Cl)c2ccccc2C2=NCCCN21

Standard InChI:  InChI=1S/C18H17ClN2O/c19-16-9-4-1-6-13(16)12-18(22)15-8-3-2-7-14(15)17-20-10-5-11-21(17)18/h1-4,6-9,22H,5,10-12H2

Standard InChI Key:  YQROPCZXOJFHHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA207474

   6-[(2-chlorophenyl)methyl]-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: 312.80

Molecular Weight (Monoisotopic): 312.1029

AlogP: 3.19

#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: 12.16

CX Basic pKa: 5.22

CX LogP: 3.56

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.92

Np Likeness Score: -0.09

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