(3S,6S,10S,13S,16S,19S,22S)-3-(((S)-5-amino-1-(((S)-1,5-diamino-1,5-dioxopentan-2-yl)amino)-1,5-dioxopentan-2-yl)carbamoyl)-10-(3-amino-3-oxopropyl)-22-(4-aminobutyl)-19-((S)-sec-butyl)-6-(carboxymethyl)-16-((R)-1-hydroxyethyl)-13,27-dimethyl-5,8,9,12,15,18,21,24-octaoxo-4,7,11,14,17,20,23-heptaazaoctacosanoic acid

ID: ALA5182025

PubChem CID: 168275214

Max Phase: Preclinical

Molecular Formula: C49H82N14O19

Molecular Weight: 1171.27

Names and Identifiers

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

Standard InChI:  InChI=1S/C49H82N14O19/c1-7-23(4)38(62-44(77)28(10-8-9-19-50)56-35(68)18-11-22(2)3)47(80)63-39(25(6)64)48(81)55-24(5)42(75)57-26(12-15-32(51)65)40(73)49(82)61-31(21-37(71)72)46(79)60-30(20-36(69)70)45(78)59-29(14-17-34(53)67)43(76)58-27(41(54)74)13-16-33(52)66/h22-31,38-39,64H,7-21,50H2,1-6H3,(H2,51,65)(H2,52,66)(H2,53,67)(H2,54,74)(H,55,81)(H,56,68)(H,57,75)(H,58,76)(H,59,78)(H,60,79)(H,61,82)(H,62,77)(H,63,80)(H,69,70)(H,71,72)/t23-,24-,25+,26-,27-,28-,29-,30-,31-,38-,39-/m0/s1

Standard InChI Key:  RENPDYVOYXZYRP-SDXCNODLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5182025

   ---

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: 1171.27

Molecular Weight (Monoisotopic): 1170.5881

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. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A..  (2022)  Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery.,  65  (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093]

Source

Source(1):

• Scientific Literature