Tuaimenal A

ID: ALA5207375

Chembl Id: CHEMBL5207375

PubChem CID: 168294926

Max Phase: Preclinical

Molecular Formula: C23H30O4

Molecular Weight: 370.49

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC[C@]1(C)C=Cc2c(C=O)c(O)c(C)c(O)c2O1

Standard InChI:  InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(14-24)20(25)17(4)21(26)22(18)27-23/h8,10-11,13-14,25-26H,6-7,9,12H2,1-5H3/b16-10+/t23-/m1/s1

Standard InChI Key:  VGXXHFHDMQRQIR-PVBBERPISA-N

Alternative Forms

1. Parent:

   

   ALA5207375

   ---

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: 370.49

Molecular Weight (Monoisotopic): 370.2144

AlogP: 5.86

#Rotatable Bonds: 7

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.22

CX Basic pKa:

CX LogP: 6.54

CX LogD: 6.48

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: 3.02

References

1. Avalon NE, Nafie J, De Marco Verissimo C, Warrensford LC, Dietrick SG, Pittman AR, Young RM, Kearns FL, Smalley T, Binning JM, Dalton JP, Johnson MP, Woodcock HL, Allcock AL, Baker BJ..  (2022)  Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.,  85  (5.0): [PMID:35549259] [10.1021/acs.jnatprod.2c00054]

Source

Source(1):

• Scientific Literature