ID: ALA4778223

Max Phase: Preclinical

Molecular Formula: C74H104N18O25

Molecular Weight: 1645.75

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)[C@H]2CCCCN2C1=O

Standard InChI:  InChI=1S/C74H104N18O25/c1-3-4-5-6-7-8-9-23-57(96)82-46(28-39-34-78-43-20-13-11-17-40(39)43)69(112)88-48(30-56(77)95)70(113)90-51(33-62(104)105)71(114)91-52-35-79-64(107)47(29-55(94)41-18-10-12-19-42(41)76)87-67(110)45(24-25-59(98)99)84-72(115)53(37-93)83-58(97)36-80-65(108)49(31-60(100)101)86-63(106)38(2)81-68(111)50(32-61(102)103)89-66(109)44(21-16-26-75)85-73(116)54-22-14-15-27-92(54)74(52)117/h10-13,17-20,34,38,44-54,78,93H,3-9,14-16,21-33,35-37,75-76H2,1-2H3,(H2,77,95)(H,79,107)(H,80,108)(H,81,111)(H,82,96)(H,83,97)(H,84,115)(H,85,116)(H,86,106)(H,87,110)(H,88,112)(H,89,109)(H,90,113)(H,91,114)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t38-,44+,45+,46+,47-,48-,49+,50+,51+,52+,53-,54-/m1/s1

Standard InChI Key:  OOMRGJFUDQGGCI-ZLMJGSOKSA-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: 1645.75

Molecular Weight (Monoisotopic): 1644.7420

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