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

ID: ALA5278547

Max Phase: Preclinical

Molecular Formula: C78H106N18O9

Molecular Weight: 1439.82

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(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(c1ccccc1)c1ccccc1)C(N)=O

Standard InChI: InChI=1S/C78H106N18O9/c79-38-18-13-30-57(84)71(98)90-62(35-15-20-40-81)73(100)93-66(44-52-47-87-59-32-11-8-28-55(52)59)77(104)94-65(43-51-46-86-58-31-10-7-27-54(51)58)76(103)92-63(36-16-21-41-82)72(99)91-64(37-17-22-42-83)74(101)96-69(68(49-23-3-1-4-24-49)50-25-5-2-6-26-50)78(105)95-67(45-53-48-88-60-33-12-9-29-56(53)60)75(102)89-61(70(85)97)34-14-19-39-80/h1-12,23-29,31-33,46-48,57,61-69,86-88H,13-22,30,34-45,79-84H2,(H2,85,97)(H,89,102)(H,90,98)(H,91,99)(H,92,103)(H,93,100)(H,94,104)(H,95,105)(H,96,101)/t57-,61-,62-,63-,64-,65-,66-,67-,69?/m0/s1

Standard InChI Key: CMIKSVYJDUNKKW-NIEMNNIISA-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: 1439.82	Molecular Weight (Monoisotopic): 1438.8390	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]

(2S)-2,6-diamino-N-((5S,8S,14S,17S,20S,23S,26S)-8,20,23-tris((1H-indol-3-yl)methyl)-1,30-diamino-14,17-bis(4-aminobutyl)-11-benzhydryl-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