ID: ALA5290555

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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(N)=O

Standard InChI:  InChI=1S/C78H106N18O9/c79-37-15-10-25-58(84)71(98)90-63(30-12-17-39-81)73(100)93-66(42-49-33-35-51(36-34-49)50-20-2-1-3-21-50)75(102)95-68(44-53-47-87-60-27-8-5-23-56(53)60)77(104)92-64(31-13-18-40-82)72(99)91-65(32-14-19-41-83)74(101)94-69(45-54-48-88-61-28-9-6-24-57(54)61)78(105)96-67(43-52-46-86-59-26-7-4-22-55(52)59)76(103)89-62(70(85)97)29-11-16-38-80/h1-9,20-24,26-28,33-36,46-48,58,62-69,86-88H,10-19,25,29-32,37-45,79-84H2,(H2,85,97)(H,89,103)(H,90,98)(H,91,99)(H,92,104)(H,93,100)(H,94,101)(H,95,102)(H,96,105)/t58-,62-,63-,64-,65-,66?,67-,68-,69-/m0/s1

Standard InChI Key:  NEIQYEKCZHGMGF-OZUVFQIFSA-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