(6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-12-((1H-indol-3-yl)methyl)-1,41-diamino-36-((S)-2-amino-3-methylbutanamido)-15,30-di-sec-butyl-9,18-bis(3-guanidinopropyl)-1,41-diimino-33-isobutyl-21,27-diisopropyl-24-methyl-8,11,14,17,20,23,26,29,32,35-decaoxo-2,7,10,13,16,19,22,25,28,31,34,40-dodecaazahentetracontane-6-carboxylic acid

ID: ALA4534982

PubChem CID: 155547909

Max Phase: Preclinical

Molecular Formula: C71H125N25O13

Molecular Weight: 1536.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C71H125N25O13/c1-14-39(11)54(65(106)92-50(33-42-34-85-44-23-17-16-22-43(42)44)60(101)87-45(24-18-28-81-68(73)74)57(98)90-48(67(108)109)27-21-31-84-71(79)80)95-59(100)47(26-20-30-83-70(77)78)89-64(105)53(38(9)10)93-56(97)41(13)86-63(104)52(37(7)8)94-66(107)55(40(12)15-2)96-61(102)49(32-35(3)4)91-58(99)46(25-19-29-82-69(75)76)88-62(103)51(72)36(5)6/h16-17,22-23,34-41,45-55,85H,14-15,18-21,24-33,72H2,1-13H3,(H,86,104)(H,87,101)(H,88,103)(H,89,105)(H,90,98)(H,91,99)(H,92,106)(H,93,97)(H,94,107)(H,95,100)(H,96,102)(H,108,109)(H4,73,74,81)(H4,75,76,82)(H4,77,78,83)(H4,79,80,84)/t39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  WGSNSTOKOBNSSK-MUOSHHONSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4534982

   ---

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: 1536.94

Molecular Weight (Monoisotopic): 1535.9889

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