ID: ALA4800307

Max Phase: Preclinical

Molecular Formula: C34H54O8

Molecular Weight: 590.80

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C(=O)[C@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@@H]1O[C@@](CC)([C@H]2CC[C@](O)(CC)[C@@H](C)O2)C[C@@H]1C

Standard InChI:  InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22-,23-,25-,26-,28+,31-,33-,34-/m1/s1

Standard InChI Key:  BBMULGJBVDDDNI-YNWAAKSFSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 590.80

Molecular Weight (Monoisotopic): 590.3819

AlogP: 5.84

#Rotatable Bonds: 13

Polar Surface Area: 133.52

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.64

CX Basic pKa:

CX LogP: 7.67

CX LogD: 4.16

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: 1.74

References

1. Ellen Van Damme.  (2021)  Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity,  [10.6019/CHEMBL4651402]

Source

Source(1):

• IMI-CARE SARS-CoV-2 Data