ID: ALA316953

Max Phase: Preclinical

Molecular Formula: C11H13N3

Molecular Weight: 187.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCNc1ccnc2ccccc12

Standard InChI:  InChI=1S/C11H13N3/c12-6-8-14-11-5-7-13-10-4-2-1-3-9(10)11/h1-5,7H,6,8,12H2,(H,13,14)

Standard InChI Key:  VFWKJZJCYMNIRF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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

Properties

Molecular Weight: 187.25

Molecular Weight (Monoisotopic): 187.1109

AlogP: 1.61

#Rotatable Bonds: 3

Polar Surface Area: 50.94

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.63

CX LogP: 0.81

CX LogD: -2.07

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: -1.09

References

1. Egan TJ, Hunter R, Kaschula CH, Marques HM, Misplon A, Walden J..  (2000)  Structure-function relationships in aminoquinolines: effect of amino and chloro groups on quinoline-hematin complex formation, inhibition of beta-hematin formation, and antiplasmodial activity.,  43  (2): [PMID:10649984] [10.1021/jm990437l]

2. Nsumiwa S, Kuter D, Wittlin S, Chibale K, Egan TJ..  (2013)  Structure-activity relationships for ferriprotoporphyrin IX association and β-hematin inhibition by 4-aminoquinolines using experimental and ab initio methods.,  21  (13): [PMID:23669191] [10.1016/j.bmc.2013.04.040]

Source

Source(1):

• Scientific Literature