ID: ALA3115759

Max Phase: Preclinical

Molecular Formula: C75H119N17O19

Molecular Weight: 1562.88

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCC(=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/C75H119N17O19/c1-9-11-12-13-14-15-16-20-27-58(95)90-61(42(3)4)72(107)86-51(30-33-76)64(99)80-39-59(96)82-56(40-93)70(105)88-55(37-47-38-79-49-26-22-21-25-48(47)49)69(104)89-57(41-94)71(106)85-52(31-34-77)65(100)84-53(32-35-78)66(101)87-54(36-46-23-18-17-19-24-46)68(103)83-50(28-29-60(97)98)67(102)91-62(43(5)6)73(108)92-63(44(7)10-2)74(109)81-45(8)75(110)111/h17-19,21-26,38,42-45,50-57,61-63,79,93-94H,9-16,20,27-37,39-41,76-78H2,1-8H3,(H,80,99)(H,81,109)(H,82,96)(H,83,103)(H,84,100)(H,85,106)(H,86,107)(H,87,101)(H,88,105)(H,89,104)(H,90,95)(H,91,102)(H,92,108)(H,97,98)(H,110,111)/t44-,45-,50-,51+,52-,53+,54-,55+,56+,57-,61+,62-,63+/m0/s1

Standard InChI Key:  FSWZYRGQRGYQRR-IASSRSGUSA-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: 1562.88

Molecular Weight (Monoisotopic): 1561.8868

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