ID: ALA4788162

Max Phase: Preclinical

Molecular Formula: C70H98N18O25

Molecular Weight: 1591.66

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](CC(=O)c2ccccc2N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C70H98N18O25/c1-3-4-5-6-7-8-9-20-53(92)80-43(24-36-30-74-40-18-13-11-15-37(36)40)67(110)85-45(26-52(73)91)68(111)87-48(29-59(101)102)69(112)88-49-31-75-61(104)44(25-51(90)38-16-10-12-17-39(38)72)84-65(108)42(21-22-56(95)96)82-70(113)50(34-89)81-55(94)33-76-62(105)46(27-57(97)98)83-60(103)35(2)78-66(109)47(28-58(99)100)86-64(107)41(19-14-23-71)79-54(93)32-77-63(49)106/h10-13,15-18,30,35,41-50,74,89H,3-9,14,19-29,31-34,71-72H2,1-2H3,(H2,73,91)(H,75,104)(H,76,105)(H,77,106)(H,78,109)(H,79,93)(H,80,92)(H,81,94)(H,82,113)(H,83,103)(H,84,108)(H,85,110)(H,86,107)(H,87,111)(H,88,112)(H,95,96)(H,97,98)(H,99,100)(H,101,102)/t35-,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-/m1/s1

Standard InChI Key:  KIORTBHPMNSYPC-PFWKGLONSA-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: 1591.66

Molecular Weight (Monoisotopic): 1590.6951

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