ID: ALA5279512

Max Phase: Preclinical

Molecular Formula: C78H106N28O9

Molecular Weight: 1579.89

Representations

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

Standard InChI:  InChI=1S/C78H106N28O9/c79-52(25-13-33-91-74(81)82)66(108)100-57(30-15-35-93-76(85)86)68(110)104-62(40-48-43-98-55-28-12-9-24-51(48)55)72(114)106-64(63(44-18-3-1-4-19-44)45-20-5-2-6-21-45)73(115)102-59(32-17-37-95-78(89)90)67(109)101-58(31-16-36-94-77(87)88)69(111)103-61(39-47-42-97-54-27-11-8-23-50(47)54)71(113)105-60(38-46-41-96-53-26-10-7-22-49(46)53)70(112)99-56(65(80)107)29-14-34-92-75(83)84/h1-12,18-24,26-28,41-43,52,56-64,96-98H,13-17,25,29-40,79H2,(H2,80,107)(H,99,112)(H,100,108)(H,101,109)(H,102,115)(H,103,111)(H,104,110)(H,105,113)(H,106,114)(H4,81,82,91)(H4,83,84,92)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)/t52-,56-,57-,58-,59-,60-,61-,62-,64?/m0/s1

Standard InChI Key:  HLTROIQLCAEASX-HLKALLPASA-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: 1579.89

Molecular Weight (Monoisotopic): 1578.8698

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