(2S)-5-amino-2-((2S)-1-((2S)-1-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-11-(3-amino-3-oxopropyl)-20,23-bis(4-aminobutyl)-2,5,8,14,17,26-hexakis(3-guanidinopropyl)-36-(6-methoxyquinolin-8-ylamino)-4,7,10,13,16,19,22,25,28,31-decaoxo-3,6,9,12,15,18,21,24,27,32-decaazaheptatriacontane)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)-5-oxopentanoic acid

ID: ALA4514377

PubChem CID: 155539360

Max Phase: Preclinical

Molecular Formula: C87H151N37O18

Molecular Weight: 2003.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(C)CCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](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)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)O)c2ncccc2c1

Standard InChI:  InChI=1S/C87H151N37O18/c1-49(112-62-48-51(142-2)47-50-18-8-38-105-69(50)62)17-7-37-104-67(127)33-34-68(128)113-52(21-9-39-106-82(92)93)70(129)114-53(19-3-5-35-88)71(130)115-54(20-4-6-36-89)72(131)116-55(22-10-40-107-83(94)95)73(132)117-57(24-12-42-109-85(98)99)75(134)120-59(29-31-65(90)125)77(136)119-56(23-11-41-108-84(96)97)74(133)118-58(25-13-43-110-86(100)101)76(135)121-60(26-14-44-111-87(102)103)79(138)124-46-16-28-64(124)80(139)123-45-15-27-63(123)78(137)122-61(81(140)141)30-32-66(91)126/h8,18,38,47-49,52-61,63-64,112H,3-7,9-17,19-37,39-46,88-89H2,1-2H3,(H2,90,125)(H2,91,126)(H,104,127)(H,113,128)(H,114,129)(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,136)(H,120,134)(H,121,135)(H,122,137)(H,140,141)(H4,92,93,106)(H4,94,95,107)(H4,96,97,108)(H4,98,99,109)(H4,100,101,110)(H4,102,103,111)/t49?,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-/m0/s1

Standard InChI Key:  NZJQWAWASHDQIW-QSANKQIFSA-N

Molfile:  

 
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135136  1  0
136137  1  0
137133  1  0
138139  1  0
139140  1  0
140141  1  0
141142  1  0
142138  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514377

   ---

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: 2003.41

Molecular Weight (Monoisotopic): 2002.2038

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