ID: ALA4794240

Max Phase: Preclinical

Molecular Formula: C49H73N5O23S3

Molecular Weight: 1196.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCC(=O)N[C@H](CS(=O)(=O)O)C(=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/C49H73N5O23S3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-38(55)50-22-21-39(56)52-35(27-78(65,66)67)47(62)54(4)40-31-25-33(44(37(26-31)77-80(71,72)73)75-49-43(59)42(58)41(57)29(3)74-49)32-23-30(19-20-36(32)76-79(68,69)70)24-34(48(63)64)53-45(60)28(2)51-46(40)61/h19-20,23,25-26,28-29,34-35,40-43,49,57-59H,5-18,21-22,24,27H2,1-4H3,(H,50,55)(H,51,61)(H,52,56)(H,53,60)(H,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/t28-,29-,34-,35+,40-,41-,42+,43+,49-/m0/s1

Standard InChI Key:  JJVPYIURJOMNPY-ILISAGSWSA-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: 1196.34

Molecular Weight (Monoisotopic): 1195.3858

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