2-Ethyl-2-methyl-3,4-dihydro-2H-benzo[h]chromene-5,6-dione

ID: ALA353562

Chembl Id: CHEMBL353562

PubChem CID: 10445129

Max Phase: Preclinical

Molecular Formula: C16H16O3

Molecular Weight: 256.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O

Standard InChI:  InChI=1S/C16H16O3/c1-3-16(2)9-8-12-14(18)13(17)10-6-4-5-7-11(10)15(12)19-16/h4-7H,3,8-9H2,1-2H3

Standard InChI Key:  JZBRJAYYIUVRPT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA353562

   2-Ethyl-2-methyl-3,4-dihydrobenzo[h]chromene-5,6-dione

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: 256.30

Molecular Weight (Monoisotopic): 256.1099

AlogP: 3.14

#Rotatable Bonds: 1

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: 1.33

References

1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW..  (1984)  beta-Lapachone: synthesis of derivatives and activities in tumor models.,  27  (8): [PMID:6205152] [10.1021/jm00374a010]

2. Paulino M, Alvareda EM, Denis PA, Barreiro EJ, Sperandio da Silva GM, Dubin M, Gastellú C, Aguilera S, Tapia O..  (2008)  Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships.,  43  (10): [PMID:18276039] [10.1016/j.ejmech.2007.12.023]

Source

Source(1):

• Scientific Literature