N4-(6-methoxy-4-methyl-5-(7-phenylheptyloxy)quinolin-8-yl)pentane-1,4-diamine Fumarate

ID: ALA3322606

Chembl Id: CHEMBL3322606

PubChem CID: 67914102

Max Phase: Preclinical

Molecular Formula: C33H45N3O6

Molecular Weight: 463.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCCCc1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C29H41N3O2.C4H4O4/c1-22-17-19-31-28-25(32-23(2)13-12-18-30)21-26(33-3)29(27(22)28)34-20-11-6-4-5-8-14-24-15-9-7-10-16-24;5-3(6)1-2-4(7)8/h7,9-10,15-17,19,21,23,32H,4-6,8,11-14,18,20,30H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  NLZGSKLXPZVFCH-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: 463.67

Molecular Weight (Monoisotopic): 463.3199

AlogP: 6.66

#Rotatable Bonds: 15

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: 6.23

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.25

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