3-((4R,7S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40R)-40-acetamido-13,25,31-tris(4-aminobutyl)-34-sec-butyl-4-carbamoyl-22-(carboxymethyl)-16-(3-guanidinopropyl)-28,37-diisobutyl-10-methyl-6,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38-dodecaazacyclohentetracontan-7-yl)propanoic acid

ID: ALA5087639

PubChem CID: 166632604

Max Phase: Preclinical

Molecular Formula: C64H114N20O18S2

Molecular Weight: 1515.87

Molecule Type: Unknown

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]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O

Standard InChI: InChI=1S/C64H114N20O18S2/c1-9-35(6)51-63(102)79-41(19-12-15-25-67)58(97)80-43(27-33(2)3)60(99)78-40(18-11-14-24-66)57(96)82-45(29-50(89)90)54(93)72-30-48(86)75-38(20-16-26-71-64(69)70)56(95)77-39(17-10-13-23-65)55(94)73-36(7)53(92)76-42(21-22-49(87)88)59(98)83-46(52(68)91)31-103-104-32-47(74-37(8)85)62(101)81-44(28-34(4)5)61(100)84-51/h33-36,38-47,51H,9-32,65-67H2,1-8H3,(H2,68,91)(H,72,93)(H,73,94)(H,74,85)(H,75,86)(H,76,92)(H,77,95)(H,78,99)(H,79,102)(H,80,97)(H,81,101)(H,82,96)(H,83,98)(H,84,100)(H,87,88)(H,89,90)(H4,69,70,71)/t35-,36-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,51-/m0/s1

Standard InChI Key: POOHWYBJZKMENI-BOQOAPEPSA-N

Molfile:

 
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M  END

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

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: 1515.87	Molecular Weight (Monoisotopic): 1514.8061	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. Russo L, Mascanzoni F, Farina B, Dolga AM, Monti A, Caporale A, Culmsee C, Fattorusso R, Ruvo M, Doti N.. (2021) Design, Optimization, and Structural Characterization of an Apoptosis-Inducing Factor Peptide Targeting Human Cyclophilin A to Inhibit Apoptosis Inducing Factor-Mediated Cell Death., 64 (15.0): [PMID:34338510] [10.1021/acs.jmedchem.1c00777]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source