ID: ALA3115752

Max Phase: Preclinical

Molecular Formula: C66H101N17O19

Molecular Weight: 1436.63

Molecule Type: Protein

Representations

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

Standard InChI:  InChI=1S/C66H101N17O19/c1-9-35(6)54(65(100)72-36(7)66(101)102)83-64(99)53(34(4)5)82-58(93)42(19-20-51(88)89)75-59(94)46(27-38-15-11-10-12-16-38)79-57(92)45(23-26-69)76-56(91)44(22-25-68)77-62(97)49(32-85)81-60(95)47(28-39-29-70-41-18-14-13-17-40(39)41)80-61(96)48(31-84)74-50(87)30-71-55(90)43(21-24-67)78-63(98)52(33(2)3)73-37(8)86/h10-18,29,33-36,42-49,52-54,70,84-85H,9,19-28,30-32,67-69H2,1-8H3,(H,71,90)(H,72,100)(H,73,86)(H,74,87)(H,75,94)(H,76,91)(H,77,97)(H,78,98)(H,79,92)(H,80,96)(H,81,95)(H,82,93)(H,83,99)(H,88,89)(H,101,102)/t35-,36-,42-,43+,44-,45+,46-,47+,48+,49-,52+,53-,54+/m0/s1

Standard InChI Key:  VVUIKHYCLPVJFO-JWFUVEMMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1436.63

Molecular Weight (Monoisotopic): 1435.7460

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