N-(4-(3-(2-((4-bromo-2-(3-(4-methylpiperazin-1-yl)propanamido)phenyl)thio)phenyl)-1-(2-((3-((4-bromo-2-(3-(4-methylpiperazin-1-yl)propanamido)phenyl)thio)phenyl)amino)-2-oxoethyl)ureido)-4-oxobutyl)tetradecanamide

ID: ALA5283195

Max Phase: Preclinical

Molecular Formula: C61H84Br2N10O6S2

Molecular Weight: 1277.35

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCC(=O)NCCCC(=O)N(CC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1)C(=O)Nc1ccccc1Sc1ccc(Br)cc1NC(=O)CCN1CCN(C)CC1

Standard InChI:  InChI=1S/C61H84Br2N10O6S2/c1-4-5-6-7-8-9-10-11-12-13-14-23-56(74)64-31-18-24-60(78)73(61(79)68-50-21-15-16-22-53(50)81-55-28-26-47(63)43-52(55)67-58(76)30-33-72-40-36-70(3)37-41-72)45-59(77)65-48-19-17-20-49(44-48)80-54-27-25-46(62)42-51(54)66-57(75)29-32-71-38-34-69(2)35-39-71/h15-17,19-22,25-28,42-44H,4-14,18,23-24,29-41,45H2,1-3H3,(H,64,74)(H,65,77)(H,66,75)(H,67,76)(H,68,79)

Standard InChI Key:  OYXARWFANMQAPH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283195

   ---

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

Calculated Properties

Molecular Weight: 1277.35

Molecular Weight (Monoisotopic): 1274.4383

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

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