(S)-7,9-Diisopropoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

ID: ALA596554

Chembl Id: CHEMBL596554

PubChem CID: 25033914

Max Phase: Preclinical

Molecular Formula: C20H24O5

Molecular Weight: 344.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Oc1cc(OC(C)C)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O

Standard InChI:  InChI=1S/C20H24O5/c1-10(2)24-13-7-15-18(17(8-13)25-11(3)4)20(22)16-9-23-12(5)6-14(16)19(15)21/h7-8,10-12H,6,9H2,1-5H3/t12-/m0/s1

Standard InChI Key:  HOQSXSBWPABEAE-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA596554

   (3S)-3-methyl-7,9-di(propan-2-yloxy)-3,4-dihydro-1H-benzo[g]isochromene-5,10-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: 344.41

Molecular Weight (Monoisotopic): 344.1624

AlogP: 3.75

#Rotatable Bonds: 4

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.82

CX LogD: 2.82

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: 1.03

References

1. Sperry J, Lorenzo-Castrillejo I, Brimble MA, Machín F..  (2009)  Pyranonaphthoquinone derivatives of eleutherin, ventiloquinone L, thysanone and nanaomycin A possessing a diverse topoisomerase II inhibition and cytotoxicity spectrum.,  17  (20): [PMID:19783445] [10.1016/j.bmc.2009.08.064]

Source

Source(1):

• Scientific Literature