N4-(6-methoxy-4-methyl-5-(6-phenylhexyloxy)quinolin-8-yl)pentane-1,4-diamine Fumarate

ID: ALA3322605

Chembl Id: CHEMBL3322605

PubChem CID: 67914117

Max Phase: Preclinical

Molecular Formula: C32H43N3O6

Molecular Weight: 449.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCCc1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C28H39N3O2.C4H4O4/c1-21-16-18-30-27-24(31-22(2)12-11-17-29)20-25(32-3)28(26(21)27)33-19-10-5-4-7-13-23-14-8-6-9-15-23;5-3(6)1-2-4(7)8/h6,8-9,14-16,18,20,22,31H,4-5,7,10-13,17,19,29H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  LTCMDOAYFZAIQN-WLHGVMLRSA-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

Calculated Properties

Molecular Weight: 449.64

Molecular Weight (Monoisotopic): 449.3042

AlogP: 6.27

#Rotatable Bonds: 14

Polar Surface Area: 69.40

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.20

CX LogP: 5.79

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.01

References

1. Chatterjee S, Tanabe K, Nodiff EA..  (2014)  In search of next generation antimalarials.,  24  (17): [PMID:25113931] [10.1016/j.bmcl.2014.07.059]

Source

Source(1):

• Scientific Literature