Oscarellin

ID: ALA4093536

Chembl Id: CHEMBL4093536

PubChem CID: 132849621

Max Phase: Preclinical

Molecular Formula: C10H14N2O3

Molecular Weight: 210.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCOc1cccc(C(=O)O)c1N

Standard InChI:  InChI=1S/C10H14N2O3/c11-5-2-6-15-8-4-1-3-7(9(8)12)10(13)14/h1,3-4H,2,5-6,11-12H2,(H,13,14)

Standard InChI Key:  HZKYRFWMACKRST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4093536

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Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 210.23

Molecular Weight (Monoisotopic): 210.1004

AlogP: 0.69

#Rotatable Bonds: 5

Polar Surface Area: 98.57

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.93

CX Basic pKa: 9.94

CX LogP: -1.71

CX LogD: -1.71

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.49

Np Likeness Score: -0.02

References

1. Kwon IS, Kwak JH, Pyo S, Lee HW, Kim A, Schmitz FJ..  (2017)  Oscarellin, an Anthranilic Acid Derivative from a Philippine Sponge, Oscarella stillans, as an Inhibitor of Inflammatory Cytokines in Macrophages.,  80  (1): [PMID:28093915] [10.1021/acs.jnatprod.6b00787]

Source

Source(1):

• Scientific Literature