ID: ALA3115932

Max Phase: Preclinical

Molecular Formula: C80H129N17O19

Molecular Weight: 1633.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=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/C80H129N17O19/c1-9-11-12-13-14-15-16-17-18-19-20-21-25-32-63(100)95-66(47(3)4)77(112)91-56(35-38-81)69(104)85-44-64(101)87-61(45-98)75(110)93-60(42-52-43-84-54-31-27-26-30-53(52)54)74(109)94-62(46-99)76(111)90-57(36-39-82)70(105)89-58(37-40-83)71(106)92-59(41-51-28-23-22-24-29-51)73(108)88-55(33-34-65(102)103)72(107)96-67(48(5)6)78(113)97-68(49(7)10-2)79(114)86-50(8)80(115)116/h22-24,26-31,43,47-50,55-62,66-68,84,98-99H,9-21,25,32-42,44-46,81-83H2,1-8H3,(H,85,104)(H,86,114)(H,87,101)(H,88,108)(H,89,105)(H,90,111)(H,91,112)(H,92,106)(H,93,110)(H,94,109)(H,95,100)(H,96,107)(H,97,113)(H,102,103)(H,115,116)/t49-,50-,55-,56+,57-,58+,59-,60+,61+,62-,66+,67-,68+/m0/s1

Standard InChI Key:  QDEIRUNPKNWFAH-WMSMUMHGSA-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: 1633.01

Molecular Weight (Monoisotopic): 1631.9651

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