ID: ALA2089369

Max Phase: Preclinical

Molecular Formula: C16H23N3O2

Molecular Weight: 289.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NC(C)CCCN)c2ncccc2c1OC

Standard InChI:  InChI=1S/C16H23N3O2/c1-11(6-4-8-17)19-13-10-14(20-2)16(21-3)12-7-5-9-18-15(12)13/h5,7,9-11,19H,4,6,8,17H2,1-3H3

Standard InChI Key:  BKJXJTYXBUSXTA-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: 289.38

Molecular Weight (Monoisotopic): 289.1790

AlogP: 2.79

#Rotatable Bonds: 7

Polar Surface Area: 69.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.20

CX LogP: 1.49

CX LogD: -1.12

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: 0.01

References

1. Rodrigues T, Prudêncio M, Moreira R, Mota MM, Lopes F..  (2012)  Targeting the liver stage of malaria parasites: a yet unmet goal.,  55  (3): [PMID:22122518] [10.1021/jm201095h]

Source

Source(1):

• Scientific Literature