ID: ALA564430

Max Phase: Preclinical

Molecular Formula: C64H124N26O12

Molecular Weight: 1449.87

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[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@@H](C)CC)C(C)C)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

Standard InChI:  InChI=1S/C64H124N26O12/c1-13-35(9)47(59(101)85-43(25-20-30-79-64(74)75)53(95)87-45(33(5)6)57(99)81-38(12)50(92)82-40(49(67)91)23-18-28-77-62(70)71)89-54(96)41(22-15-16-26-65)84-58(100)46(34(7)8)88-60(102)48(36(10)14-2)90-55(97)42(24-19-29-78-63(72)73)83-51(93)37(11)80-56(98)44(31-32(3)4)86-52(94)39(66)21-17-27-76-61(68)69/h32-48H,13-31,65-66H2,1-12H3,(H2,67,91)(H,80,98)(H,81,99)(H,82,92)(H,83,93)(H,84,100)(H,85,101)(H,86,94)(H,87,95)(H,88,102)(H,89,96)(H,90,97)(H4,68,69,76)(H4,70,71,77)(H4,72,73,78)(H4,74,75,79)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-/m0/s1

Standard InChI Key:  CSUFWZUKCXNFLJ-PFMJJPHGSA-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: 1449.87

Molecular Weight (Monoisotopic): 1448.9892

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