ID: ALA4794224

Max Phase: Preclinical

Molecular Formula: C75H104N18O24

Molecular Weight: 1641.76

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](Cc2c[nH]c3ccccc23)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/C75H104N18O24/c1-3-4-5-6-7-8-9-23-58(96)83-49(29-41-35-79-45-20-13-11-18-43(41)45)70(112)89-50(30-57(77)95)71(113)91-53(33-63(104)105)72(114)92-54-36-80-65(107)48(28-40-34-78-44-19-12-10-17-42(40)44)88-68(110)47(24-25-60(98)99)85-73(115)55(38-94)84-59(97)37-81-66(108)51(31-61(100)101)87-64(106)39(2)82-69(111)52(32-62(102)103)90-67(109)46(21-16-26-76)86-74(116)56-22-14-15-27-93(56)75(54)117/h10-13,17-20,34-35,39,46-56,78-79,94H,3-9,14-16,21-33,36-38,76H2,1-2H3,(H2,77,95)(H,80,107)(H,81,108)(H,82,111)(H,83,96)(H,84,97)(H,85,115)(H,86,116)(H,87,106)(H,88,110)(H,89,112)(H,90,109)(H,91,113)(H,92,114)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/t39-,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1

Standard InChI Key:  OHDDDVNOHIUUNX-UERWZLDXSA-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: 1641.76

Molecular Weight (Monoisotopic): 1640.7471

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