Nannozinone B

ID: ALA3355651

Chembl Id: CHEMBL3355651

PubChem CID: 101889903

Max Phase: Preclinical

Molecular Formula: C16H14N2O2

Molecular Weight: 266.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(Cc2ccccc2)[nH]c(=O)c2cccn12

Standard InChI:  InChI=1S/C16H14N2O2/c1-11(19)15-13(10-12-6-3-2-4-7-12)17-16(20)14-8-5-9-18(14)15/h2-9H,10H2,1H3,(H,17,20)

Standard InChI Key:  NHLSUHWCECGWQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3355651

   Nannozinone B

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: 266.30

Molecular Weight (Monoisotopic): 266.1055

AlogP: 2.42

#Rotatable Bonds: 3

Polar Surface Area: 54.34

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.96

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.69

References

1. Jansen R, Sood S, Mohr KI, Kunze B, Irschik H, Stadler M, Müller R..  (2014)  Nannozinones and sorazinones, unprecedented pyrazinones from myxobacteria.,  77  (11): [PMID:25397992] [10.1021/np500632c]

Source

Source(1):

• Scientific Literature