ID: ALA3115757

Max Phase: Preclinical

Molecular Formula: C73H115N17O19

Molecular Weight: 1534.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCC(=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/C73H115N17O19/c1-9-11-12-13-14-18-25-56(93)88-59(40(3)4)70(105)84-49(28-31-74)62(97)78-37-57(94)80-54(38-91)68(103)86-53(35-45-36-77-47-24-20-19-23-46(45)47)67(102)87-55(39-92)69(104)83-50(29-32-75)63(98)82-51(30-33-76)64(99)85-52(34-44-21-16-15-17-22-44)66(101)81-48(26-27-58(95)96)65(100)89-60(41(5)6)71(106)90-61(42(7)10-2)72(107)79-43(8)73(108)109/h15-17,19-24,36,40-43,48-55,59-61,77,91-92H,9-14,18,25-35,37-39,74-76H2,1-8H3,(H,78,97)(H,79,107)(H,80,94)(H,81,101)(H,82,98)(H,83,104)(H,84,105)(H,85,99)(H,86,103)(H,87,102)(H,88,93)(H,89,100)(H,90,106)(H,95,96)(H,108,109)/t42-,43-,48-,49+,50-,51+,52-,53+,54+,55-,59+,60-,61+/m0/s1

Standard InChI Key:  AVTXPUXBULDSGU-UORHQLCBSA-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: 1534.82

Molecular Weight (Monoisotopic): 1533.8555

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