ID: ALA3115931

Max Phase: Preclinical

Molecular Formula: C78H125N17O19

Molecular Weight: 1604.96

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)[C@@H](C)CC)C(C)C)C(C)C

Standard InChI:  InChI=1S/C78H125N17O19/c1-9-11-12-13-14-15-16-17-18-19-23-30-61(98)93-64(45(3)4)75(110)89-54(33-36-79)67(102)83-42-62(99)85-59(43-96)73(108)91-58(40-50-41-82-52-29-25-24-28-51(50)52)72(107)92-60(44-97)74(109)88-55(34-37-80)68(103)87-56(35-38-81)69(104)90-57(39-49-26-21-20-22-27-49)71(106)86-53(31-32-63(100)101)70(105)94-65(46(5)6)76(111)95-66(47(7)10-2)77(112)84-48(8)78(113)114/h20-22,24-29,41,45-48,53-60,64-66,82,96-97H,9-19,23,30-40,42-44,79-81H2,1-8H3,(H,83,102)(H,84,112)(H,85,99)(H,86,106)(H,87,103)(H,88,109)(H,89,110)(H,90,104)(H,91,108)(H,92,107)(H,93,98)(H,94,105)(H,95,111)(H,100,101)(H,113,114)/t47-,48-,53-,54+,55-,56+,57-,58+,59+,60-,64+,65-,66+/m0/s1

Standard InChI Key:  MBFHCVZAVYDUIM-HSVDLQLESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1604.96

Molecular Weight (Monoisotopic): 1603.9338

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. Cochrane SA, Lohans CT, Brandelli JR, Mulvey G, Armstrong GD, Vederas JC..  (2014)  Synthesis and structure-activity relationship studies of N-terminal analogues of the antimicrobial peptide tridecaptin A(1).,  57  (3): [PMID:24479847] [10.1021/jm401779d]

Source

Source(1):

• Scientific Literature