4-(3-(4-(2-((2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-2-yloxy)ethyl)-1H-1,2,3-triazol-1-yl)propylamino)-2,7-bis(3-(dimethylamino)propyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone

ID: ALA4582661

PubChem CID: 155558050

Max Phase: Preclinical

Molecular Formula: C43H60N8O15

Molecular Weight: 928.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCCN1C(=O)c2ccc3c4c(c(NCCCn5cc(CCO[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)nn5)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O

Standard InChI:  InChI=1S/C43H60N8O15/c1-47(2)12-6-15-50-38(59)23-8-9-24-30-29(23)25(40(50)61)18-26(31(30)41(62)51(39(24)60)16-7-13-48(3)4)44-11-5-14-49-19-22(45-46-49)10-17-63-42-36(58)34(56)37(28(21-53)65-42)66-43-35(57)33(55)32(54)27(20-52)64-43/h8-9,18-19,27-28,32-37,42-44,52-58H,5-7,10-17,20-21H2,1-4H3/t27-,28-,32+,33+,34-,35-,36-,37-,42-,43+/m1/s1

Standard InChI Key:  XIYCLJZQJKHGDM-HOQDSKGASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4582661

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 928.99

Molecular Weight (Monoisotopic): 928.4178

AlogP: -2.79

#Rotatable Bonds: 21

Polar Surface Area: 302.51

Molecular Species: BASE

HBA: 21

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 23

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: 9.60

CX LogP: -2.95

CX LogD: -6.73

Aromatic Rings: 3

Heavy Atoms: 66

QED Weighted: 0.04

Np Likeness Score: 0.14

References

1. Zuffo M, Stucchi A, Campos-Salinas J, Cabello-Donayre M, Martínez-García M, Belmonte-Reche E, Pérez-Victoria JM, Mergny JL, Freccero M, Morales JC, Doria F..  (2019)  Carbohydrate-naphthalene diimide conjugates as potential antiparasitic drugs: Synthesis, evaluation and structure-activity studies.,  163  [PMID:30503943] [10.1016/j.ejmech.2018.11.043]

Source

Source(1):

• Scientific Literature