ID: ALA5270809

Max Phase: Preclinical

Molecular Formula: C45H54Cl2N8O4S2

Molecular Weight: 906.02

Representations

Canonical SMILES:  CN1CCN(CCC(=O)Nc2cc(Cl)ccc2Sc2cccc(NC(=O)CCCC(=O)Nc3cccc(Sc4ccc(Cl)cc4NC(=O)CCN4CCN(C)CC4)c3)c2)CC1

Standard InChI:  InChI=1S/C45H54Cl2N8O4S2/c1-52-20-24-54(25-21-52)18-16-44(58)50-38-28-32(46)12-14-40(38)60-36-8-3-6-34(30-36)48-42(56)10-5-11-43(57)49-35-7-4-9-37(31-35)61-41-15-13-33(47)29-39(41)51-45(59)17-19-55-26-22-53(2)23-27-55/h3-4,6-9,12-15,28-31H,5,10-11,16-27H2,1-2H3,(H,48,56)(H,49,57)(H,50,58)(H,51,59)

Standard InChI Key:  VBQLQIUTLWLKAX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 906.02

Molecular Weight (Monoisotopic): 904.3086

AlogP: 8.20

#Rotatable Bonds: 18

Polar Surface Area: 129.36

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.45

CX Basic pKa: 8.41

CX LogP: 6.93

CX LogD: 5.35

Aromatic Rings: 4

Heavy Atoms: 61

QED Weighted: 0.08

Np Likeness Score: -1.00

References

1. Jagu E, Pomel S, Pethe S, Loiseau PM, Labruère R..  (2017)  Polyamine-based analogs and conjugates as antikinetoplastid agents.,  139  [PMID:28886510] [10.1016/j.ejmech.2017.08.014]

Source

Source(1):

• Scientific Literature