ID: ALA555258

Max Phase: Preclinical

Molecular Formula: C53H90N16O20

Molecular Weight: 1271.40

Molecule Type: Protein

Representations

Synonyms (1): Gatpedlnqkls-Nh2
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C53H90N16O20/c1-24(2)18-31(64-51(87)34(21-41(77)78)66-47(83)30(13-15-40(75)76)62-52(88)36-11-9-17-69(36)53(89)42(27(6)71)68-44(80)26(5)59-39(74)22-55)48(84)65-33(20-38(57)73)50(86)61-29(12-14-37(56)72)46(82)60-28(10-7-8-16-54)45(81)63-32(19-25(3)4)49(85)67-35(23-70)43(58)79/h24-36,42,70-71H,7-23,54-55H2,1-6H3,(H2,56,72)(H2,57,73)(H2,58,79)(H,59,74)(H,60,82)(H,61,86)(H,62,88)(H,63,81)(H,64,87)(H,65,84)(H,66,83)(H,67,85)(H,68,80)(H,75,76)(H,77,78)/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,42-/m0/s1

Standard InChI Key:  GCVHAVWXWMYABL-GPLMEBMWSA-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: 1271.40

Molecular Weight (Monoisotopic): 1270.6517

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. Kindrachuk J, Paur N, Reiman C, Scruten E, Napper S..  (2007)  The PhoQ-activating potential of antimicrobial peptides contributes to antimicrobial efficacy and is predictive of the induction of bacterial resistance.,  51  (12): [PMID:17938183] [10.1128/aac.00854-07]

Source

Source(1):

• Scientific Literature