Sinuxylamide E

ID: ALA4855896

Chembl Id: CHEMBL4855896

PubChem CID: 164610782

Max Phase: Preclinical

Molecular Formula: C19H25NO5

Molecular Weight: 347.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)N[C@@H](Cc1ccc(OCC#CCO)cc1)C(=O)O

Standard InChI:  InChI=1S/C19H25NO5/c1-2-3-4-7-18(22)20-17(19(23)24)14-15-8-10-16(11-9-15)25-13-6-5-12-21/h8-11,17,21H,2-4,7,12-14H2,1H3,(H,20,22)(H,23,24)/t17-/m0/s1

Standard InChI Key:  WGFWQPZFVJOXBO-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4855896

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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: 347.41

Molecular Weight (Monoisotopic): 347.1733

AlogP: 1.75

#Rotatable Bonds: 10

Polar Surface Area: 95.86

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.86

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: -0.68

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.44

Np Likeness Score: -0.08

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