ID: ALA5289627

Max Phase: Preclinical

Molecular Formula: C38H63N11O11S

Molecular Weight: 882.05

Representations

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

Standard InChI:  InChI=1S/C38H63N11O11S/c1-4-24-32(54)48-31(23(2)3)34(56)49-38(22-61(60)21-26(35(57)58)46-30(53)20-43-28(51)18-44-36(38)59)17-25(33(55)47-24)45-29(52)19-42-27(50)15-13-11-9-7-5-6-8-10-12-14-16-41-37(39)40/h4,23,25-26,31H,5-22H2,1-3H3,(H,42,50)(H,43,51)(H,44,59)(H,45,52)(H,46,53)(H,47,55)(H,48,54)(H,49,56)(H,57,58)(H4,39,40,41)/b24-4+/t25?,26?,31-,38?,61?/m0/s1

Standard InChI Key:  JQDIHOLIJZXOBK-JNQDCVLYSA-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: 882.05

Molecular Weight (Monoisotopic): 881.4429

AlogP: -2.65

#Rotatable Bonds: 18

Polar Surface Area: 355.06

Molecular Species: ZWITTERION

HBA: 11

HBD: 12

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 13

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.22

CX Basic pKa: 12.13

CX LogP: -5.92

CX LogD: -5.92

Aromatic Rings: 0

Heavy Atoms: 61

QED Weighted: 0.02

Np Likeness Score: 0.58

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