ID: ALA4794950

Max Phase: Preclinical

Molecular Formula: C52H78N6O22S2

Molecular Weight: 1203.35

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OS(=O)(=O)O)c(c2)-c2cc1cc(OS(=O)(=O)O)c2O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C52H78N6O22S2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(60)57(5)37(28-59)49(67)54-29(2)47(65)53-27-41(61)58(6)42-33-25-35(46(39(26-33)80-82(74,75)76)78-52-45(64)44(63)43(62)31(4)77-52)34-23-32(21-22-38(34)79-81(71,72)73)24-36(51(69)70)56-48(66)30(3)55-50(42)68/h21-23,25-26,29-31,36-37,42-45,52,59,62-64H,7-20,24,27-28H2,1-6H3,(H,53,65)(H,54,67)(H,55,68)(H,56,66)(H,69,70)(H,71,72,73)(H,74,75,76)/t29-,30+,31+,36+,37-,42+,43+,44-,45-,52+/m1/s1

Standard InChI Key:  DHOGTCWRDDGRRR-NTENQVQJSA-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: 1203.35

Molecular Weight (Monoisotopic): 1202.4611

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. Tan YX,Peters DS,Walsh SI,Holcomb M,Santos-Martins D,Forli S,Romesberg FE.  (2020)  Initial Analysis of the Arylomycin D Antibiotics.,  83  (7): [PMID:32614583] [10.1021/acs.jnatprod.9b01174]

Source

Source(1):

• Scientific Literature