Acetic acid 2-hydroxy-1-[2-(6-isopropyl-2-methyl-7,8-dioxo-7,8-dihydro-naphthalen-1-yl)-ethyl]-2-methyl-propyl ester

ID: ALA92804

Chembl Id: CHEMBL92804

Cas Number: 240423-24-9

PubChem CID: 44325378

Max Phase: Preclinical

Molecular Formula: C22H28O5

Molecular Weight: 372.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC(CCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2)C(C)(C)O

Standard InChI:  InChI=1S/C22H28O5/c1-12(2)17-11-15-8-7-13(3)16(19(15)21(25)20(17)24)9-10-18(22(5,6)26)27-14(4)23/h7-8,11-12,18,26H,9-10H2,1-6H3

Standard InChI Key:  CRWKMSGLHLLWBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA92804

   8-[3-(Acetyloxy)-4-hydroxy-4-methylpentyl]-7-methyl-3-(1-methylethyl)-1,2-naphthalenedione

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: 372.46

Molecular Weight (Monoisotopic): 372.1937

AlogP: 3.44

#Rotatable Bonds: 6

Polar Surface Area: 80.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: 1.80

References

1. Zhang JS, Ding J, Tang QM, Li M, Zhao M, Lu LJ, Chen LJ, Yuan ST..  (1999)  Synthesis and antitumour activity of novel diterpenequinone salvicine and the analogs.,  9  (18): [PMID:10509925] [10.1016/s0960-894x(99)00472-2]

Source

Source(1):

• Scientific Literature