Marinoquinoline D

ID: ALA1773680

Chembl Id: CHEMBL1773680

PubChem CID: 52952005

Max Phase: Preclinical

Molecular Formula: C18H14N2O

Molecular Weight: 274.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Marinoquinoline D | Marinoquinoline D|CHEBI:67842|CHEMBL1773680|BDBM50603970|Q27136318

Canonical SMILES:  Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1

Standard InChI:  InChI=1S/C18H14N2O/c21-13-7-5-12(6-8-13)11-17-18-15(9-10-19-18)14-3-1-2-4-16(14)20-17/h1-10,19,21H,11H2

Standard InChI Key:  IBYIBTVYTZSSQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1773680

   MARINOQUINOLINE D

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: 274.32

Molecular Weight (Monoisotopic): 274.1106

AlogP: 4.01

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.97

CX Basic pKa: 3.25

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: 0.29

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]

2. Panciera M, Lence E, Rodríguez Á, Gracia B, Aínsa JA, Marco-Marín C, Rubio V, Duarte Correia CR, González-Bello C..  (2022)  Discovery of 3H-pyrrolo[2,3-c]quinolines with activity against Mycobacterium tuberculosis by allosteric inhibition of the glutamate-5-kinase enzyme.,  232  [PMID:35219949] [10.1016/j.ejmech.2022.114206]

Source

Source(1):

• Scientific Literature