ID: ALA5181220

Max Phase: Preclinical

Molecular Formula: C14H12O4

Molecular Weight: 244.25

Representations

Canonical SMILES:  C=C(C)[C@@H]1Cc2c(cc3oc(=O)ccc3c2O)O1

Standard InChI:  InChI=1S/C14H12O4/c1-7(2)10-5-9-12(17-10)6-11-8(14(9)16)3-4-13(15)18-11/h3-4,6,10,16H,1,5H2,2H3/t10-/m0/s1

Standard InChI Key:  KGVOEEZUDJJYRJ-JTQLQIEISA-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: 244.25

Molecular Weight (Monoisotopic): 244.0736

AlogP: 2.38

#Rotatable Bonds: 1

Polar Surface Area: 59.67

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.73

CX Basic pKa:

CX LogP: 2.40

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: 2.08

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