(S)-1-((S)-3-(1H-imidazol-5-yl)-2-((E)-2-(((4-sulfamoylbenzyl)oxy)imino)acetamido)propanoyl)-N-((2S,5S,8S,11S,14S,17S)-2,8-bis((1H-imidazol-5-yl)methyl)-1-amino-14-(4-aminobutyl)-18-(4-hydroxyphenyl)-5,11-dimethyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-yl)pyrrolidine-2-carboxamide

ID: ALA5281859

Max Phase: Preclinical

Molecular Formula: C53H70N18O13S

Molecular Weight: 1199.32

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)/C=N/OCc1ccc(S(N)(=O)=O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O

Standard InChI: InChI=1S/C53H70N18O13S/c1-30(47(75)68-40(46(55)74)19-34-22-57-27-60-34)65-50(78)42(20-35-23-58-28-61-35)69-48(76)31(2)64-49(77)39(6-3-4-16-54)67-51(79)41(18-32-8-12-37(72)13-9-32)70-52(80)44-7-5-17-71(44)53(81)43(21-36-24-59-29-62-36)66-45(73)25-63-84-26-33-10-14-38(15-11-33)85(56,82)83/h8-15,22-25,27-31,39-44,72H,3-7,16-21,26,54H2,1-2H3,(H2,55,74)(H,57,60)(H,58,61)(H,59,62)(H,64,77)(H,65,78)(H,66,73)(H,67,79)(H,68,75)(H,69,76)(H,70,80)(H2,56,82,83)/b63-25+/t30-,31-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key: UJZALQXINYORAO-MIIQBLTRSA-N

Molfile:

 
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M  END

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA9 Tclin Carbonic anhydrase IX (8255 Activities)

Discover Target: CA9

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 1199.32	Molecular Weight (Monoisotopic): 1198.5090	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. Kugler M, Hadzima M, Dzijak R, Rampmaier R, Srb P, Vrzal L, Voburka Z, Majer P, Řezáčová P, Vrabel M.. (2023) Identification of specific carbonic anhydrase inhibitors via in situ click chemistry, phage-display and synthetic peptide libraries: comparison of the methods and structural study., 14 (1): [PMID:36760748] [10.1039/d2md00330a]

(S)-1-((S)-3-(1H-imidazol-5-yl)-2-((E)-2-(((4-sulfamoylbenzyl)oxy)imino)acetamido)propanoyl)-N-((2S,5S,8S,11S,14S,17S)-2,8-bis((1H-imidazol-5-yl)methyl)-1-amino-14-(4-aminobutyl)-18-(4-hydroxyphenyl)-5,11-dimethyl-1,4,7,10,13,16-hexaoxo-3,6,9,12,15-pentaazaoctadecan-17-yl)pyrrolidine-2-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source