Marinoquinoline B

ID: ALA1773678

Chembl Id: CHEMBL1773678

PubChem CID: 54583213

Max Phase: Preclinical

Molecular Formula: C15H16N2O

Molecular Weight: 240.31

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Marinoquinoline B | CHEMBL1773678

Canonical SMILES:  CC(C)Cc1nc2ccccc2c2ccn(O)c12

Standard InChI:  InChI=1S/C15H16N2O/c1-10(2)9-14-15-12(7-8-17(15)18)11-5-3-4-6-13(11)16-14/h3-8,10,18H,9H2,1-2H3

Standard InChI Key:  LYDHICJEEQQDAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1773678

   MARINOQUINOLINE 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: 240.31

Molecular Weight (Monoisotopic): 240.1263

AlogP: 3.63

#Rotatable Bonds: 2

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.37

CX Basic pKa: 3.45

CX LogP: 3.12

CX LogD: 3.12

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: 0.16

References

1. Okanya PW, Mohr KI, Gerth K, Jansen R, Müller R..  (2011)  Marinoquinolines A-F, pyrroloquinolines from Ohtaekwangia kribbensis (Bacteroidetes).,  74  (4): [PMID:21456549] [10.1021/np100625a]

Source

Source(1):

• Scientific Literature