(3S,6S,9S,15S,18S,21S,24S,27S)-24-(2-amino-2-oxoethyl)-21-(3-amino-3-oxopropyl)-18,27-bis(4-aminobutyl)-1-((S)-1-((2S,3S)-2-((S)-2-aminopropanamido)-3-methylpentanoyl)pyrrolidin-2-yl)-3,6-dimethyl-9,15-bis(2-(methylthio)ethyl)-1,4,7,10,13,16,19,22,25-nonaoxo-2,5,8,11,14,17,20,23,26-nonaazaoctacosan-28-oic acid

ID: ALA5202881

PubChem CID: 168293848

Max Phase: Preclinical

Molecular Formula: C53H94N16O15S2

Molecular Weight: 1259.57

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C53H94N16O15S2/c1-8-28(2)42(68-43(73)29(3)56)52(82)69-23-13-16-38(69)51(81)61-30(4)44(74)60-31(5)45(75)63-34(19-24-85-6)46(76)59-27-41(72)62-35(20-25-86-7)49(79)64-32(14-9-11-21-54)47(77)65-33(17-18-39(57)70)48(78)67-37(26-40(58)71)50(80)66-36(53(83)84)15-10-12-22-55/h28-38,42H,8-27,54-56H2,1-7H3,(H2,57,70)(H2,58,71)(H,59,76)(H,60,74)(H,61,81)(H,62,72)(H,63,75)(H,64,79)(H,65,77)(H,66,80)(H,67,78)(H,68,73)(H,83,84)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,42-/m0/s1

Standard InChI Key:  BNXOAIVJBSFITB-LKYNOJSPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202881

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1259.57

Molecular Weight (Monoisotopic): 1258.6526

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. Monteiro ML, Lima DB, Freire KA, Nicolaski Pedron C, Magalhães EP, Silva BP, García-Jareño AB, De Oliveira CS, Nunes JVS, Marinho MM, Menezes RRPPB, Orzaéz M, Oliveira Junior VX, Martins AMC..  (2022)  Rational design of a trypanocidal peptide derived from Dinoponera quadriceps venom.,  241  [PMID:35933786] [10.1016/j.ejmech.2022.114624]

Source

Source(1):

• Scientific Literature