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

ID: ALA3322603

Chembl Id: CHEMBL3322603

PubChem CID: 67914108

Max Phase: Preclinical

Molecular Formula: C30H39N3O6

Molecular Weight: 421.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCc1ccccc1.O=C(O)/C=C/C(=O)O

Standard InChI:  InChI=1S/C26H35N3O2.C4H4O4/c1-19-14-16-28-25-22(29-20(2)10-9-15-27)18-23(30-3)26(24(19)25)31-17-8-7-13-21-11-5-4-6-12-21;5-3(6)1-2-4(7)8/h4-6,11-12,14,16,18,20,29H,7-10,13,15,17,27H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Standard InChI Key:  GFYGRBPGQUDAHA-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: 421.59

Molecular Weight (Monoisotopic): 421.2729

AlogP: 5.49

#Rotatable Bonds: 12

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: 4.90

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -0.05

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