ID: ALA4794027

Max Phase: Preclinical

Molecular Formula: C64H94N16O22

Molecular Weight: 1439.55

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CNC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CNC1=O

Standard InChI:  InChI=1S/C64H94N16O22/c1-6-8-9-10-11-12-13-20-46(83)72-38(22-35-27-66-37-18-15-14-17-36(35)37)59(97)75-39(23-45(65)82)60(98)76-42(26-52(91)92)61(99)77-43-28-68-62(100)44-19-16-21-80(44)64(102)53(32(3)7-2)79-63(101)54(34(5)81)78-49(86)31-70-56(94)40(24-50(87)88)74-55(93)33(4)71-58(96)41(25-51(89)90)73-48(85)30-67-47(84)29-69-57(43)95/h14-15,17-18,27,32-34,38-44,53-54,66,81H,6-13,16,19-26,28-31H2,1-5H3,(H2,65,82)(H,67,84)(H,68,100)(H,69,95)(H,70,94)(H,71,96)(H,72,83)(H,73,85)(H,74,93)(H,75,97)(H,76,98)(H,77,99)(H,78,86)(H,79,101)(H,87,88)(H,89,90)(H,91,92)/t32-,33+,34+,38-,39+,40-,41-,42-,43-,44+,53-,54+/m0/s1

Standard InChI Key:  HVHXBQNQFKPFFM-GWKHWVNUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1439.55

Molecular Weight (Monoisotopic): 1438.6729

AlogP:

#Rotatable Bonds:

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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. Kleijn LH,Oppedijk SF,'t Hart P,van Harten RM,Martin-Visscher LA,Kemmink J,Breukink E,Martin NI.  (2016)  Total Synthesis of Laspartomycin C and Characterization of Its Antibacterial Mechanism of Action.,  59  (7): [PMID:26967152] [10.1021/acs.jmedchem.6b00219]

Source

Source(1):

• Scientific Literature