ID: ALA4861894

Max Phase: Preclinical

Molecular Formula: C30H26O12

Molecular Weight: 578.53

Molecule Type: Unknown

Representations

Canonical SMILES:  COC1=C(CC(C)=O)C(=O)c2c(c(O)cc(OC)c2-c2c(OC)cc(O)c3c2C(=O)C(CC(C)=O)=C(OC)C3=O)C1=O

Standard InChI:  InChI=1S/C30H26O12/c1-11(31)7-13-25(35)23-19(27(37)29(13)41-5)15(33)9-17(39-3)21(23)22-18(40-4)10-16(34)20-24(22)26(36)14(8-12(2)32)30(42-6)28(20)38/h9-10,33-34H,7-8H2,1-6H3

Standard InChI Key:  ZJXUHHGNHOZMQK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 578.53

Molecular Weight (Monoisotopic): 578.1424

AlogP: 3.30

#Rotatable Bonds: 9

Polar Surface Area: 179.80

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.22

CX Basic pKa:

CX LogP: 1.93

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.44

Np Likeness Score: 0.94

References

1. Li YT, Yang C, Wu Y, Lv JJ, Feng X, Tian X, Zhou Z, Pan X, Liu S, Tian LW..  (2021)  Axial Chiral Binaphthoquinone and Perylenequinones from the Stromata of Hypocrella bambusae Are SARS-CoV-2 Entry Inhibitors.,  84  (2.0): [PMID:33560122] [10.1021/acs.jnatprod.0c01136]

Source

Source(1):

• Scientific Literature