ID: ALA5275746

Max Phase: Preclinical

Molecular Formula: C39H65N11O10S

Molecular Weight: 880.08

Representations

Canonical SMILES:  C/C=C1/NC(=O)C(NC(=O)CNC(=O)CCCCCCCCCCCCNC(=N)N)CC2(CSCC(C(=O)O)NC(=O)CNC(=O)CNC2=O)NC(=O)[C@H]([C@@H](C)CC)NC1=O

Standard InChI:  InChI=1S/C39H65N11O10S/c1-4-24(3)32-35(57)50-39(23-61-22-27(36(58)59)47-31(54)21-44-29(52)19-45-37(39)60)18-26(34(56)48-25(5-2)33(55)49-32)46-30(53)20-43-28(51)16-14-12-10-8-6-7-9-11-13-15-17-42-38(40)41/h5,24,26-27,32H,4,6-23H2,1-3H3,(H,43,51)(H,44,52)(H,45,60)(H,46,53)(H,47,54)(H,48,56)(H,49,55)(H,50,57)(H,58,59)(H4,40,41,42)/b25-5+/t24-,26?,27?,32-,39?/m0/s1

Standard InChI Key:  JLDAJDICEQWWPK-BCPKHNOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 880.08

Molecular Weight (Monoisotopic): 879.4637

AlogP: -1.28

#Rotatable Bonds: 19

Polar Surface Area: 332.00

Molecular Species: ZWITTERION

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 21

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.41

CX Basic pKa: 12.23

CX LogP: -3.67

CX LogD: -3.67

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.03

Np Likeness Score: 0.57

References

1. Ijichi S, Hoshino S, Asamizu S, Onaka H..  (2023)  SolS-catalyzed sulfoxidation of labionin to solabionin drives antibacterial activity of solabiomycins.,  89  [PMID:37169227] [10.1016/j.bmcl.2023.129323]

Source

Source(1):

• Scientific Literature