(R)-1-(5,8-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-4-methylpent-3-en-1-yl 2-cyclopropylacetate

ID: ALA5205851

Chembl Id: CHEMBL5205851

PubChem CID: 168296488

Max Phase: Preclinical

Molecular Formula: C21H22O6

Molecular Weight: 370.40

Names and Identifiers

Canonical SMILES:  CC(C)=CC[C@@H](OC(=O)CC1CC1)C1=CC(=O)c2c(O)ccc(O)c2C1=O

Standard InChI:  InChI=1S/C21H22O6/c1-11(2)3-8-17(27-18(25)9-12-4-5-12)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h3,6-7,10,12,17,22-23H,4-5,8-9H2,1-2H3/t17-/m1/s1

Standard InChI Key:  FTIJCFVZSLWWQG-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA5205851

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.40

Molecular Weight (Monoisotopic): 370.1416

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 100.90

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.39

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 1.74

References

1. Valipour M..  (2022)  Recent advances of antitumor shikonin/alkannin derivatives: A comprehensive overview focusing on structural classification, synthetic approaches, and mechanisms of action.,  235  [PMID:35367708] [10.1016/j.ejmech.2022.114314]

Source

Source(1):

• Scientific Literature