(2S)-2-((2S,8S,11S,14S)-8-((1H-indol-3-yl)methyl)-14,18-diamino-2,11-bis(4-aminobutyl)-5-(anthracen-9-ylmethyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazaoctadecanamido)-6-amino-N-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)hexanamide

ID: ALA5279489

Max Phase: Preclinical

Molecular Formula: C80H106N18O9

Molecular Weight: 1463.84

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(Cc1c2ccccc2cc2ccccc12)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/C80H106N18O9/c81-36-16-11-28-60(86)73(100)92-65(33-13-18-38-83)75(102)95-70(44-53-48-90-63-31-10-7-27-58(53)63)79(106)98-71(45-59-54-23-3-1-21-49(54)41-50-22-2-4-24-55(50)59)80(107)94-66(34-14-19-39-84)74(101)93-67(35-15-20-40-85)76(103)96-69(43-52-47-89-62-30-9-6-26-57(52)62)78(105)97-68(42-51-46-88-61-29-8-5-25-56(51)61)77(104)91-64(72(87)99)32-12-17-37-82/h1-10,21-27,29-31,41,46-48,60,64-71,88-90H,11-20,28,32-40,42-45,81-86H2,(H2,87,99)(H,91,104)(H,92,100)(H,93,101)(H,94,107)(H,95,102)(H,96,103)(H,97,105)(H,98,106)/t60-,64-,65-,66-,67-,68-,69-,70-,71?/m0/s1

Standard InChI Key:  FZGCFLJAMHEETE-UFVYCLDSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279489

   ---

Molecule Features

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: 1463.84

Molecular Weight (Monoisotopic): 1462.8390

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]

Source

Source(1):

• Scientific Literature