(5S,8S,11S,14S,17S,20S,23S,26R,29S,32S,35S,38S)-20,29-bis((1H-imidazol-5-yl)methyl)-5,23-bis(2-amino-2-oxoethyl)-38-(2-aminoacetamido)-32-(4-aminobutyl)-35-benzyl-14-sec-butyl-11-(4-hydroxybenzyl)-17-(hydroxymethyl)-8-isobutyl-26-(mercaptomethyl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazahentetracontane-1,41-dioic acid

ID: ALA4091136

PubChem CID: 137644981

Max Phase: Preclinical

Molecular Formula: C71H103N21O21S

Molecular Weight: 1618.80

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O

Standard InChI: InChI=1S/C71H103N21O21S/c1-5-37(4)59(71(113)89-47(23-39-14-16-42(94)17-15-39)65(107)83-45(21-36(2)3)63(105)87-50(26-54(74)95)60(102)78-31-58(100)101)92-69(111)52(32-93)90-66(108)48(24-40-29-76-34-79-40)86-68(110)51(27-55(75)96)88-70(112)53(33-114)91-67(109)49(25-41-30-77-35-80-41)85-61(103)43(13-9-10-20-72)82-64(106)46(22-38-11-7-6-8-12-38)84-62(104)44(18-19-57(98)99)81-56(97)28-73/h6-8,11-12,14-17,29-30,34-37,43-53,59,93-94,114H,5,9-10,13,18-28,31-33,72-73H2,1-4H3,(H2,74,95)(H2,75,96)(H,76,79)(H,77,80)(H,78,102)(H,81,97)(H,82,106)(H,83,107)(H,84,104)(H,85,103)(H,86,110)(H,87,105)(H,88,112)(H,89,113)(H,90,108)(H,91,109)(H,92,111)(H,98,99)(H,100,101)/t37-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,59-/m0/s1

Standard InChI Key: MXAWIXXFMRIXLL-WKDGDDPWSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1618.80	Molecular Weight (Monoisotopic): 1617.7358	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. Gupta P, Mehrotra S, Sharma A, Chugh M, Pandey R, Kaushik A, Khurana S, Srivastava N, Srivastava T, Deshmukh A, Panda A, Aggarwal P, Bhavesh NS, Bhatnagar RK, Mohmmed A, Gupta D, Malhotra P.. (2017) Exploring Heme and Hemoglobin Binding Regions of Plasmodium Heme Detoxification Protein for New Antimalarial Discovery., 60 (20): [PMID:28949547] [10.1021/acs.jmedchem.7b00089]

Names and Identifiers

Alternative Forms

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source