ID: ALA412491

Max Phase: Preclinical

Molecular Formula: C67H103N21O17S

Molecular Weight: 1506.76

Molecule Type: Protein

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCS)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/C67H103N21O17S/c1-32(2)26-48(64(103)88-24-11-16-49(88)65(104)105)86-56(95)42(15-10-23-76-67(73)74)80-57(96)43(21-25-106)81-63(102)53(33(3)4)87-61(100)47(30-51(69)92)84-59(98)44(27-36-17-19-38(90)20-18-36)82-60(99)46(29-50(68)91)83-55(94)41(14-9-22-75-66(71)72)79-54(93)34(5)78-58(97)45(85-62(101)52(70)35(6)89)28-37-31-77-40-13-8-7-12-39(37)40/h7-8,12-13,17-20,31-35,41-49,52-53,77,89-90,106H,9-11,14-16,21-30,70H2,1-6H3,(H2,68,91)(H2,69,92)(H,78,97)(H,79,93)(H,80,96)(H,81,102)(H,82,99)(H,83,94)(H,84,98)(H,85,101)(H,86,95)(H,87,100)(H,104,105)(H4,71,72,75)(H4,73,74,76)/t34-,35+,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1

Standard InChI Key:  JQJVQOKQGGZELS-CWWNEIFTSA-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: 1506.76

Molecular Weight (Monoisotopic): 1505.7562

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