ID: ALA2089367

Max Phase: Preclinical

Molecular Formula: C17H25N3O

Molecular Weight: 287.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccnc2c(NC(C)CCCN)cc(OC)cc12

Standard InChI:  InChI=1S/C17H25N3O/c1-4-13-7-9-19-17-15(13)10-14(21-3)11-16(17)20-12(2)6-5-8-18/h7,9-12,20H,4-6,8,18H2,1-3H3

Standard InChI Key:  KDUINSAEPGRYKZ-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: 287.41

Molecular Weight (Monoisotopic): 287.1998

AlogP: 3.35

#Rotatable Bonds: 7

Polar Surface Area: 60.17

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.20

CX LogP: 2.60

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -0.11

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]

2. Carroll FI, Berrang B, Linn CP, Twine CE..  (1979)  Synthesis of some 4-substituted 8-amino-6-methoxyquinolines as potential antimalarials.,  22  (6): [PMID:110932] [10.1021/jm00192a016]

Source

Source(1):

• Scientific Literature