Sinuxylamide C

ID: ALA4848456

Chembl Id: CHEMBL4848456

PubChem CID: 164617218

Max Phase: Preclinical

Molecular Formula: C18H23NO4

Molecular Weight: 317.39

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23NO4/c1-3-5-7-17(20)19-16(18(21)22)13-14-8-10-15(11-9-14)23-12-6-4-2/h8-11,16H,3,5,7,12-13H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1

Standard InChI Key:  UKLXPKWZYSSRMY-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4848456

   ---

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: 317.39

Molecular Weight (Monoisotopic): 317.1627

AlogP: 2.39

#Rotatable Bonds: 9

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: 3.82

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.69

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