3-Isopropyl-7-methyl-8-(4-methyl-pent-3-enyl)-[1,2]naphthoquinone

ID: ALA328673

Chembl Id: CHEMBL328673

Cas Number: 102607-41-0

PubChem CID: 372741

Max Phase: Preclinical

Molecular Formula: C20H24O2

Molecular Weight: 296.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCCc1c(C)ccc2c1C(=O)C(=O)C(C(C)C)=C2

Standard InChI:  InChI=1S/C20H24O2/c1-12(2)7-6-8-16-14(5)9-10-15-11-17(13(3)4)19(21)20(22)18(15)16/h7,9-11,13H,6,8H2,1-5H3

Standard InChI Key:  FWJDKZSXXFWHPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA328673

   Saprothoquinone

Molecule Features

Natural Product: Yes

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: 296.41

Molecular Weight (Monoisotopic): 296.1776

AlogP: 4.70

#Rotatable Bonds: 4

Polar Surface Area: 34.14

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: 2.05

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]

2. PubChem BioAssay data set, 

3. Zhang Y, Hu Z, Zhang J, Ren C, Wang Y..  (2022)  Dual-target inhibitors of indoleamine 2, 3 dioxygenase 1 (Ido1): A promising direction in cancer immunotherapy.,  238  [PMID:35696861] [10.1016/j.ejmech.2022.114524]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays