ID: ALA3115758

Max Phase: Preclinical

Molecular Formula: C74H117N17O19

Molecular Weight: 1548.85

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC(=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/C74H117N17O19/c1-9-11-12-13-14-15-19-26-57(94)89-60(41(3)4)71(106)85-50(29-32-75)63(98)79-38-58(95)81-55(39-92)69(104)87-54(36-46-37-78-48-25-21-20-24-47(46)48)68(103)88-56(40-93)70(105)84-51(30-33-76)64(99)83-52(31-34-77)65(100)86-53(35-45-22-17-16-18-23-45)67(102)82-49(27-28-59(96)97)66(101)90-61(42(5)6)72(107)91-62(43(7)10-2)73(108)80-44(8)74(109)110/h16-18,20-25,37,41-44,49-56,60-62,78,92-93H,9-15,19,26-36,38-40,75-77H2,1-8H3,(H,79,98)(H,80,108)(H,81,95)(H,82,102)(H,83,99)(H,84,105)(H,85,106)(H,86,100)(H,87,104)(H,88,103)(H,89,94)(H,90,101)(H,91,107)(H,96,97)(H,109,110)/t43-,44-,49-,50+,51-,52+,53-,54+,55+,56-,60+,61-,62+/m0/s1

Standard InChI Key:  JKOSDVHRHMBPPA-YCVAMNHMSA-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: 1548.85

Molecular Weight (Monoisotopic): 1547.8712

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