ID: ALA563126

Max Phase: Preclinical

Molecular Formula: C63H119N25O12

Molecular Weight: 1418.81

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C

Standard InChI:  InChI=1S/C63H119N25O12/c1-13-34(9)46(57(98)82-41(23-18-28-77-63(72)73)52(93)84-44(32(5)6)56(97)79-37(12)49(90)80-39(48(65)89)21-16-26-75-61(68)69)87-55(96)43-24-19-29-88(43)59(100)45(33(7)8)85-58(99)47(35(10)14-2)86-53(94)40(22-17-27-76-62(70)71)81-50(91)36(11)78-54(95)42(30-31(3)4)83-51(92)38(64)20-15-25-74-60(66)67/h31-47H,13-30,64H2,1-12H3,(H2,65,89)(H,78,95)(H,79,97)(H,80,90)(H,81,91)(H,82,98)(H,83,92)(H,84,93)(H,85,99)(H,86,94)(H,87,96)(H4,66,67,74)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  SZCGUFUTWDWPDP-CJMCYECYSA-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: 1418.81

Molecular Weight (Monoisotopic): 1417.9470

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]

2. Hilpert K, McLeod B, Yu J, Elliott MR, Rautenbach M, Ruden S, Bürck J, Muhle-Goll C, Ulrich AS, Keller S, Hancock RE..  (2010)  Short cationic antimicrobial peptides interact with ATP.,  54  (10): [PMID:20660668] [10.1128/aac.01664-09]

Source

Source(1):

• Scientific Literature