Sinuxylamide A

ID: ALA4853717

Chembl Id: CHEMBL4853717

PubChem CID: 164615709

Max Phase: Preclinical

Molecular Formula: C20H27NO4

Molecular Weight: 345.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC#CCOc1ccc(C[C@H](NC(=O)CCCCC)C(=O)OC)cc1

Standard InChI:  InChI=1S/C20H27NO4/c1-4-6-8-9-19(22)21-18(20(23)24-3)15-16-10-12-17(13-11-16)25-14-7-5-2/h10-13,18H,4,6,8-9,14-15H2,1-3H3,(H,21,22)/t18-/m0/s1

Standard InChI Key:  LNYVJCQWSVAXHA-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4853717

   ---

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

Calculated Properties

Molecular Weight: 345.44

Molecular Weight (Monoisotopic): 345.1940

AlogP: 2.87

#Rotatable Bonds: 10

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.31

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -0.13

References

1. Zaman KAU, Park JH, DeVine L, Hu Z, Wu X, Kim HS, Cao S..  (2021)  Secondary Metabolites from the Leather Coral-Derived Fungal Strain Xylaria sp. FM1005 and Their Glycoprotein IIb/IIIa Inhibitory Activity.,  84  (2.0): [PMID:33491454] [10.1021/acs.jnatprod.0c01330]

Source

Source(1):

• Scientific Literature