(S)-5-amino-5-oxo-2-((S)-1-((S)-1-((6S,9S,12S,15S,18S,21S,24S,27S,30S)-1,30,35-triamino-15-(3-amino-3-oxopropyl)-24,27-bis(4-aminobutyl)-9,12,18,21-tetrakis(3-guanidinopropyl)-1,35-diimino-8,11,14,17,20,23,26,29-octaoxo-2,7,10,13,16,19,22,25,28,34-decaazapentatriacontanecarbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)pentanoic acid

ID: ALA4521846

PubChem CID: 155542922

Max Phase: Preclinical

Molecular Formula: C68H128N34O15

Molecular Weight: 1662.00

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C68H128N34O15/c69-27-3-1-14-38(92-51(105)37(71)13-5-29-86-63(74)75)52(106)93-39(15-2-4-28-70)53(107)94-40(16-6-30-87-64(76)77)54(108)95-42(18-8-32-89-66(80)81)56(110)98-44(23-25-49(72)103)58(112)97-41(17-7-31-88-65(78)79)55(109)96-43(19-9-33-90-67(82)83)57(111)99-45(20-10-34-91-68(84)85)60(114)102-36-12-22-48(102)61(115)101-35-11-21-47(101)59(113)100-46(62(116)117)24-26-50(73)104/h37-48H,1-36,69-71H2,(H2,72,103)(H2,73,104)(H,92,105)(H,93,106)(H,94,107)(H,95,108)(H,96,109)(H,97,112)(H,98,110)(H,99,111)(H,100,113)(H,116,117)(H4,74,75,86)(H4,76,77,87)(H4,78,79,88)(H4,80,81,89)(H4,82,83,90)(H4,84,85,91)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  AEQDFCZLTAYLBR-AUKLCZKGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521846

   ---

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: 1662.00

Molecular Weight (Monoisotopic): 1661.0298

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. Aguiar L, Machado M, Sanches-Vaz M, Prudêncio M, Vale N, Gomes P..  (2019)  Coupling the cell-penetrating peptides transportan and transportan 10 to primaquine enhances its activity against liver-stage malaria parasites.,  10  (2): [PMID:30881610] [10.1039/C8MD00447A]

Source

Source(1):

• Scientific Literature