ID: ALA5198340

Max Phase: Preclinical

Molecular Formula: C20H18N2O

Molecular Weight: 302.38

Representations

Canonical SMILES:  COc1ccc2c(c1)nc(CCc1ccccc1)c1[nH]ccc12

Standard InChI:  InChI=1S/C20H18N2O/c1-23-15-8-9-16-17-11-12-21-20(17)18(22-19(16)13-15)10-7-14-5-3-2-4-6-14/h2-6,8-9,11-13,21H,7,10H2,1H3

Standard InChI Key:  XHZNSPQWRDWFGH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 302.38

Molecular Weight (Monoisotopic): 302.1419

AlogP: 4.51

#Rotatable Bonds: 4

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.14

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: 0.00

References

1. 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