ID: ALA4793411

Max Phase: Preclinical

Molecular Formula: C68H100N16O22

Molecular Weight: 1493.64

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)[C@H]2CCCCN2C1=O

Standard InChI:  InChI=1S/C68H100N16O22/c1-6-8-9-10-11-12-13-23-50(87)75-41(26-38-31-70-40-20-15-14-19-39(38)40)61(99)78-42(27-49(69)86)62(100)79-45(30-55(94)95)63(101)80-46-32-71-64(102)48-22-18-25-84(48)68(106)56(35(3)7-2)82-66(104)57(37(5)85)81-52(89)34-72-59(97)43(28-53(90)91)77-58(96)36(4)74-60(98)44(29-54(92)93)76-51(88)33-73-65(103)47-21-16-17-24-83(47)67(46)105/h14-15,19-20,31,35-37,41-48,56-57,70,85H,6-13,16-18,21-30,32-34H2,1-5H3,(H2,69,86)(H,71,102)(H,72,97)(H,73,103)(H,74,98)(H,75,87)(H,76,88)(H,77,96)(H,78,99)(H,79,100)(H,80,101)(H,81,89)(H,82,104)(H,90,91)(H,92,93)(H,94,95)/t35-,36+,37+,41-,42+,43-,44-,45-,46-,47+,48+,56-,57+/m0/s1

Standard InChI Key:  UZSNAIIUKRRHJH-XLZCJBCXSA-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: 1493.64

Molecular Weight (Monoisotopic): 1492.7198

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