Sinuxylamide D

ID: ALA4865091

Chembl Id: CHEMBL4865091

PubChem CID: 164620885

Max Phase: Preclinical

Molecular Formula: C17H21NO4

Molecular Weight: 303.36

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H21NO4/c1-3-5-11-22-14-9-7-13(8-10-14)12-15(17(20)21)18-16(19)6-4-2/h7-10,15H,4,6,11-12H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1

Standard InChI Key:  VKVHAEFHOPHYTF-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4865091

   ---

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: 303.36

Molecular Weight (Monoisotopic): 303.1471

AlogP: 2.00

#Rotatable Bonds: 8

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: 3.75

CX Basic pKa: ┄

CX LogP: 2.95

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.17

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