ID: ALA5280637

Max Phase: Preclinical

Molecular Formula: C78H106N18O9

Molecular Weight: 1439.82

Representations

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(c1ccccc1)c1ccccc1)C(N)=O

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

Standard InChI Key:  LTYNXVKTWDPHFB-NIEMNNIISA-N

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

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]

Source

Source(1):

• Scientific Literature