ID: ALA4789211

Max Phase: Preclinical

Molecular Formula: C57H90N12O19

Molecular Weight: 1247.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]2CCCCN2C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C/CCCCCCCCCC(C)C)CNC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C57H90N12O19/c1-6-33(4)48-57(88)69-24-18-21-40(69)53(84)58-28-38(65-52(83)37(27-47(79)80)62-41(71)22-15-13-11-9-7-8-10-12-14-19-32(2)3)56(87)68-23-17-16-20-39(68)54(85)61-30-43(73)64-35(25-45(75)76)50(81)59-29-42(72)63-36(26-46(77)78)51(82)60-31-44(74)66-49(34(5)70)55(86)67-48/h15,22,32-40,48-49,70H,6-14,16-21,23-31H2,1-5H3,(H,58,84)(H,59,81)(H,60,82)(H,61,85)(H,62,71)(H,63,72)(H,64,73)(H,65,83)(H,66,74)(H,67,86)(H,75,76)(H,77,78)(H,79,80)/b22-15+/t33-,34+,35-,36-,37-,38-,39+,40-,48-,49+/m0/s1

Standard InChI Key:  JHAQMJWHVDTRJM-HTTQJPFNSA-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: 1247.41

Molecular Weight (Monoisotopic): 1246.6445

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. 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