(S)-2,6-diamino-N-((5S,8S,11S,14S,17S,20S,23S,26S)-8,11,20,23-tetrakis((1H-indol-3-yl)methyl)-1,30-diamino-14,17-bis(4-aminobutyl)-5-carbamoyl-7,10,13,16,19,22,25-heptaoxo-6,9,12,15,18,21,24-heptaazatriacontan-26-yl)hexanamide

ID: ALA5281642

Max Phase: Preclinical

Molecular Formula: C74H103N19O9

Molecular Weight: 1402.76

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O

Standard InChI: InChI=1S/C74H103N19O9/c75-32-14-9-23-53(80)67(95)87-59(29-11-16-34-77)69(97)90-64(39-47-43-84-56-26-7-3-21-51(47)56)74(102)93-63(38-46-42-83-55-25-6-2-20-50(46)55)72(100)89-60(30-12-17-35-78)68(96)88-61(31-13-18-36-79)70(98)91-65(40-48-44-85-57-27-8-4-22-52(48)57)73(101)92-62(37-45-41-82-54-24-5-1-19-49(45)54)71(99)86-58(66(81)94)28-10-15-33-76/h1-8,19-22,24-27,41-44,53,58-65,82-85H,9-18,23,28-40,75-80H2,(H2,81,94)(H,86,99)(H,87,95)(H,88,96)(H,89,100)(H,90,97)(H,91,98)(H,92,101)(H,93,102)/t53-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1

Standard InChI Key: LNGRTLLQSQEXEV-XHNCLXTRSA-N

Molfile:

 
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M  END

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: 1402.76	Molecular Weight (Monoisotopic): 1401.8186	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. Haug BE, Camilio KA, Eliassen LT, Stensen W, Svendsen JS, Berg K, Mortensen B, Serin G, Mirjolet JF, Bichat F, Rekdal Ø.. (2016) Discovery of a 9-mer Cationic Peptide (LTX-315) as a Potential First in Class Oncolytic Peptide., 59 (7): [PMID:26982623] [10.1021/acs.jmedchem.5b02025]

(S)-2,6-diamino-N-((5S,8S,11S,14S,17S,20S,23S,26S)-8,11,20,23-tetrakis((1H-indol-3-yl)methyl)-1,30-diamino-14,17-bis(4-aminobutyl)-5-carbamoyl-7,10,13,16,19,22,25-heptaoxo-6,9,12,15,18,21,24-heptaazatriacontan-26-yl)hexanamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source