ID: ALA5207605

Max Phase: Preclinical

Molecular Formula: C19H22O3

Molecular Weight: 298.38

Representations

Canonical SMILES:  CC(C)=CCc1cc2ccc(=O)oc2c(CC=C(C)C)c1O

Standard InChI:  InChI=1S/C19H22O3/c1-12(2)5-7-14-11-15-8-10-17(20)22-19(15)16(18(14)21)9-6-13(3)4/h5-6,8,10-11,21H,7,9H2,1-4H3

Standard InChI Key:  GSHLMLPFDNHBHO-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 298.38

Molecular Weight (Monoisotopic): 298.1569

AlogP: 4.52

#Rotatable Bonds: 4

Polar Surface Area: 50.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.45

CX Basic pKa:

CX LogP: 4.94

CX LogD: 4.66

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.67

Np Likeness Score: 1.59

References

1. Popović-Djordjević J, Quispe C, Giordo R, Kostić A, Katanić Stanković JS, Tsouh Fokou PV, Carbone K, Martorell M, Kumar M, Pintus G, Sharifi-Rad J, Docea AO, Calina D..  (2022)  Natural products and synthetic analogues against HIV: A perspective to develop new potential anti-HIV drugs.,  233  [PMID:35276425] [10.1016/j.ejmech.2022.114217]

Source

Source(1):

• Scientific Literature