ID: ALA372354

Max Phase: Preclinical

Molecular Formula: C41H78N16O11S

Molecular Weight: 1003.24

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](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

Standard InChI:  InChI=1S/C41H78N16O11S/c1-4-22(2)31(57-36(64)27(15-16-30(58)59)53-33(61)24(44)11-9-19-49-40(45)46)38(66)51-23(3)32(60)52-25(12-5-7-17-42)34(62)54-26(13-6-8-18-43)35(63)56-29(21-69)37(65)55-28(39(67)68)14-10-20-50-41(47)48/h22-29,31,69H,4-21,42-44H2,1-3H3,(H,51,66)(H,52,60)(H,53,61)(H,54,62)(H,55,65)(H,56,63)(H,57,64)(H,58,59)(H,67,68)(H4,45,46,49)(H4,47,48,50)/t22-,23-,24-,25-,26-,27-,28-,29-,31-/m0/s1

Standard InChI Key:  PMHWEOSBSJAPPI-YDRCYTNRSA-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: 1003.24

Molecular Weight (Monoisotopic): 1002.5757

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