ID: ALA5171650

Max Phase: Preclinical

Molecular Formula: C42H56O10

Molecular Weight: 720.90

Representations

Canonical SMILES:  C=C1CC[C@H]2[C@@](C)(CCC[C@]2(C)C(=O)O)[C@@H]1C/C=C(\C)[C@H]1CCc2c(O)c(CC3C(=O)C(C(C)=O)=C(O)C(C)(C)C3O)c(O)c(C(=O)CCC)c2O1

Standard InChI:  InChI=1S/C42H56O10/c1-9-11-28(44)32-34(46)25(20-26-35(47)31(23(4)43)38(49)40(5,6)37(26)48)33(45)24-14-16-29(52-36(24)32)22(3)12-15-27-21(2)13-17-30-41(27,7)18-10-19-42(30,8)39(50)51/h12,26-27,29-30,37,45-46,48-49H,2,9-11,13-20H2,1,3-8H3,(H,50,51)/b22-12+/t26?,27-,29-,30+,37?,41+,42+/m1/s1

Standard InChI Key:  PUHUUEYLYYLTGI-ZNALYMAFSA-N

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

Properties

Molecular Weight: 720.90

Molecular Weight (Monoisotopic): 720.3873

AlogP: 7.50

#Rotatable Bonds: 10

Polar Surface Area: 178.66

Molecular Species: ACID

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 7.92

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: 2.22

References

1. Hou B, Zhang YM, Liao HY, Fu LF, Li DD, Zhao X, Qi JX, Yang W, Xiao GF, Yang L, Zuo ZY, Wang L, Zhang XL, Bai F, Yang L, Gao GF, Song H, Hu JM, Shang WJ, Zhou J..  (2022)  Target-Based Virtual Screening and LC/MS-Guided Isolation Procedure for Identifying Phloroglucinol-Terpenoid Inhibitors of SARS-CoV-2.,  85  (2.0): [PMID:35084181] [10.1021/acs.jnatprod.1c00805]

Source

Source(1):

• Scientific Literature