ID: ALA219285

Max Phase: Preclinical

Molecular Formula: C42H80N16O11S

Molecular Weight: 1017.27

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

Standard InChI:  InChI=1S/C42H80N16O11S/c1-4-23(2)32(58-38(66)28(15-16-31(59)60)54-34(62)25(45)11-9-20-50-41(46)47)39(67)52-24(3)33(61)53-26(12-5-7-18-43)35(63)55-27(13-6-8-19-44)36(64)56-29(17-22-70)37(65)57-30(40(68)69)14-10-21-51-42(48)49/h23-30,32,70H,4-22,43-45H2,1-3H3,(H,52,67)(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,60)(H,68,69)(H4,46,47,50)(H4,48,49,51)/t23-,24-,25-,26-,27-,28-,29-,30-,32-/m0/s1

Standard InChI Key:  RAGGHBXEFCJYQR-ARVVYCJESA-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: 1017.27

Molecular Weight (Monoisotopic): 1016.5913

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. Vila-Perelló M, Tognon S, Sánchez-Vallet A, García-Olmedo F, Molina A, Andreu D..  (2006)  A minimalist design approach to antimicrobial agents based on a thionin template.,  49  (2): [PMID:16420028] [10.1021/jm050882i]

Source

Source(1):

• Scientific Literature