N-(4-aminobutyl)-N-(3-aminopropyl)-12-[(1'S,2S,3'R,9'R)-dispiro[oxane-2,7'-[4,6,16]triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadecane-3',2'-oxane]-5',10'(15'),11',13'-tetraen-13'-ylmethoxy]dodecanamide

ID: ALA2089376

PubChem CID: 70687119

Max Phase: Preclinical

Molecular Formula: C41H68N6O4

Molecular Weight: 709.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCCN(CCCN)C(=O)CCCCCCCCCCCOCc1ccc2c(c1)[C@@H]1C[C@]3(CCCCO3)NC3=N[C@]4(CCCCO4)C[C@H]2N31

Standard InChI:  InChI=1S/C41H68N6O4/c42-22-11-12-24-46(25-16-23-43)38(48)17-8-6-4-2-1-3-5-7-13-26-49-32-33-18-19-34-35(29-33)37-31-41(21-10-15-28-51-41)45-39-44-40(20-9-14-27-50-40)30-36(34)47(37)39/h18-19,29,36-37H,1-17,20-28,30-32,42-43H2,(H,44,45)/t36-,37+,40+,41-/m1/s1

Standard InChI Key:  MURPPGXCDPPSCN-RWFQXQMHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2089376

   CID 70687119

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: 709.03

Molecular Weight (Monoisotopic): 708.5302

AlogP: 6.96

#Rotatable Bonds: 21

Polar Surface Area: 127.67

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.23

CX LogP: 5.99

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.12

Np Likeness Score: 0.06

References

1. Rodrigues T, Prudêncio M, Moreira R, Mota MM, Lopes F..  (2012)  Targeting the liver stage of malaria parasites: a yet unmet goal.,  55  (3): [PMID:22122518] [10.1021/jm201095h]

Source

Source(1):

• Scientific Literature