4-Benzyl-2-methyl-2H-phthalazin-1-one

ID: ALA304747

Chembl Id: CHEMBL304747

Cas Number: 51107-08-5

PubChem CID: 619552

Max Phase: Preclinical

Molecular Formula: C16H14N2O

Molecular Weight: 250.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(Cc2ccccc2)c2ccccc2c1=O

Standard InChI:  InChI=1S/C16H14N2O/c1-18-16(19)14-10-6-5-9-13(14)15(17-18)11-12-7-3-2-4-8-12/h2-10H,11H2,1H3

Standard InChI Key:  KUTSOIMAOFABLX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA304747

   4-Benzyl-2-methyl-1(2H)-phthalazinone

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: 250.30

Molecular Weight (Monoisotopic): 250.1106

AlogP: 2.52

#Rotatable Bonds: 2

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.70

Np Likeness Score: -1.01

References

1. del Olmo E, Armas MG, López-Pérez JL, Muñoz V, Deharo E, San Feliciano A..  (2001)  Leishmanicidal activity of some stilbenoids and related heterocyclic compounds.,  11  (16): [PMID:11514152] [10.1016/s0960-894x(01)00387-0]

2. del Olmo E, Armas MG, López-Pérez JL, Ruiz G, Vargas F, Giménez A, Deharo E, San Feliciano A..  (2001)  Anti-Trypanosoma activity of some natural stilbenoids and synthetic related heterocyclic compounds.,  11  (20): [PMID:11591517] [10.1016/s0960-894x(01)00562-5]

3. del Olmo E, Armas MG, Ybarra M, López JL, Oporto P, Giménez A, Deharo E, San Feliciano A..  (2003)  The imidazo[2,1-a]isoindole system. A new skeletal basis for antiplasmodial compounds.,  13  (16): [PMID:12873511] [10.1016/s0960-894x(03)00509-2]

4. 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]

5. 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