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

ID: ALA207416

Chembl Id: CHEMBL207416

PubChem CID: 15959157

Max Phase: Preclinical

Molecular Formula: C18H16Cl2N2O

Molecular Weight: 347.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC1(Cc2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCCN21

Standard InChI:  InChI=1S/C18H16Cl2N2O/c19-15-7-6-12(10-16(15)20)11-18(23)14-5-2-1-4-13(14)17-21-8-3-9-22(17)18/h1-2,4-7,10,23H,3,8-9,11H2

Standard InChI Key:  POVYIBBVKZDUQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA207416

   6-[(3,4-dichlorophenyl)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: 347.25

Molecular Weight (Monoisotopic): 346.0640

AlogP: 3.85

#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: 12.19

CX Basic pKa: 5.23

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.90

Np Likeness Score: -0.11

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