ID: ALA219374

Max Phase: Preclinical

Molecular Formula: C46H87N17O12

Molecular Weight: 1070.31

Molecule Type: Small molecule

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)NCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O

Standard InChI:  InChI=1S/C46H87N17O12/c1-4-27(2)37(63-42(72)32(19-20-36(66)67)61-39(69)29(49)13-9-25-56-45(50)51)43(73)55-24-11-17-34(64)58-28(3)38(68)60-31(15-6-8-22-48)41(71)62-30(14-5-7-21-47)40(70)54-23-12-18-35(65)59-33(44(74)75)16-10-26-57-46(52)53/h27-33,37H,4-26,47-49H2,1-3H3,(H,54,70)(H,55,73)(H,58,64)(H,59,65)(H,60,68)(H,61,69)(H,62,71)(H,63,72)(H,66,67)(H,74,75)(H4,50,51,56)(H4,52,53,57)/t27-,28-,29-,30-,31-,32-,33-,37-/m0/s1

Standard InChI Key:  ZGZAZINEUDVOON-RWCQAFHGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1070.31

Molecular Weight (Monoisotopic): 1069.6720

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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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