Sinuxylamide B

ID: ALA4861415

Chembl Id: CHEMBL4861415

PubChem CID: 164615332

Max Phase: Preclinical

Molecular Formula: C19H25NO4

Molecular Weight: 331.41

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H25NO4/c1-3-5-7-8-18(21)20-17(19(22)23)14-15-9-11-16(12-10-15)24-13-6-4-2/h9-12,17H,3,5,7-8,13-14H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1

Standard InChI Key:  QYEQTSZQCUMIJO-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4861415

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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: 331.41

Molecular Weight (Monoisotopic): 331.1784

AlogP: 2.78

#Rotatable Bonds: 10

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 0.61

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.51

Np Likeness Score: -0.05

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