ID: ALA5200654

Max Phase: Preclinical

Molecular Formula: C42H72O13

Molecular Weight: 785.03

Representations

Canonical SMILES:  CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22?,23-,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,39+,40-,41-,42+/m1/s1

Standard InChI Key:  RWXIFXNRCLMQCD-IDZPHPBMSA-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: 785.03

Molecular Weight (Monoisotopic): 784.4973

AlogP: 2.15

#Rotatable Bonds: 10

Polar Surface Area: 218.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.09

CX Basic pKa:

CX LogP: 1.99

CX LogD: 1.99

Aromatic Rings: 0

Heavy Atoms: 55

QED Weighted: 0.11

Np Likeness Score: 2.67

References

1. Raghuvanshi R, Bharate SB..  (2022)  Recent Developments in the Use of Kinase Inhibitors for Management of Viral Infections.,  65  (2.0): [PMID:33539089] [10.1021/acs.jmedchem.0c01467]

Source

Source(1):

• Scientific Literature