ID: ALA4799594

Max Phase: Preclinical

Molecular Formula: C47H75NO17

Molecular Weight: 926.11

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]1[C@H](O)[C@@H](C)/C=C\C=C/CC/C=C\C=C/C=C\C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)[C@H](O)CC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O

Standard InChI:  InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-36(53)35(52)20-19-31(49)21-32(50)22-33(51)23-39(55)62-29(3)28(2)42(27)56/h5-6,8,10-18,27-38,40-44,46,49-54,56-58,61H,7,9,19-26,48H2,1-4H3,(H,59,60)/b6-5-,10-8-,13-11-,14-12-,17-15-,18-16-/t27-,28-,29-,30+,31+,32+,33+,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

Standard InChI Key:  VQOXZBDYSJBXMA-MSHYPYPPSA-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: 926.11

Molecular Weight (Monoisotopic): 925.5035

AlogP: 0.94

#Rotatable Bonds: 3

Polar Surface Area: 319.61

Molecular Species: ZWITTERION

HBA: 17

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.72

CX Basic pKa: 9.11

CX LogP: -1.94

CX LogD: -1.94

Aromatic Rings: 0

Heavy Atoms: 65

QED Weighted: 0.18

Np Likeness Score: 1.80

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