ID: ALA5182428

Max Phase: Preclinical

Molecular Formula: C27H28O6

Molecular Weight: 448.52

Representations

Canonical SMILES:  CC(C)=CCc1cc(/C=C2\OC(=O)C(c3cc(CC=C(C)C)c(O)cc3O)=C2O)ccc1O

Standard InChI:  InChI=1S/C27H28O6/c1-15(2)5-8-18-11-17(7-10-21(18)28)12-24-26(31)25(27(32)33-24)20-13-19(9-6-16(3)4)22(29)14-23(20)30/h5-7,10-14,28-31H,8-9H2,1-4H3/b24-12-

Standard InChI Key:  IAHWCROWFXOMDG-MSXFZWOLSA-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: 448.52

Molecular Weight (Monoisotopic): 448.1886

AlogP: 5.69

#Rotatable Bonds: 6

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.61

CX Basic pKa:

CX LogP: 5.90

CX LogD: 5.03

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: 1.27

References

1. Wu Q, Sun Z, Chen Z, Liu J, Ding H, Luo C, Wang M, Du D..  (2022)  The discovery of a non-competitive GOT1 inhibitor, hydralazine hydrochloride, via a coupling reaction-based high-throughput screening assay.,  73  [PMID:35820623] [10.1016/j.bmcl.2022.128883]

2. Liang XX, Zhang XJ, Zhao YX, Feng J, Zeng JC, Shi QQ, Kaunda JS, Li XL, Wang WG, Xiao WL..  (2022)  Aspulvins A-H, Aspulvinone Analogues with SARS-CoV-2 M^pro Inhibitory and Anti-inflammatory Activities from an Endophytic Cladosporium sp.,  85  (4.0): [PMID:35293744] [10.1021/acs.jnatprod.1c01003]

Source

Source(1):

• Scientific Literature