ID: ALA269753

Max Phase: Preclinical

Molecular Formula: C66H101N21O17S

Molecular Weight: 1492.73

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C66H101N21O17S/c1-31(2)24-46(63(102)87-23-11-16-48(87)64(103)104)84-55(94)41(15-10-22-75-66(72)73)79-60(99)47(30-105)85-62(101)52(32(3)4)86-59(98)45(28-50(68)91)82-57(96)42(25-35-17-19-37(89)20-18-35)80-58(97)44(27-49(67)90)81-54(93)40(14-9-21-74-65(70)71)78-53(92)33(5)77-56(95)43(83-61(100)51(69)34(6)88)26-36-29-76-39-13-8-7-12-38(36)39/h7-8,12-13,17-20,29,31-34,40-48,51-52,76,88-89,105H,9-11,14-16,21-28,30,69H2,1-6H3,(H2,67,90)(H2,68,91)(H,77,95)(H,78,92)(H,79,99)(H,80,97)(H,81,93)(H,82,96)(H,83,100)(H,84,94)(H,85,101)(H,86,98)(H,103,104)(H4,70,71,74)(H4,72,73,75)/t33-,34+,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-/m0/s1

Standard InChI Key:  MSHDHKBQEREOIZ-IMKBPQOGSA-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: 1492.73

Molecular Weight (Monoisotopic): 1491.7405

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