bafilomycin G

ID: ALA4870061

PubChem CID: 164622910

Max Phase: Preclinical

Molecular Formula: C36H60O9

Molecular Weight: 636.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/C1=C/C(C)=C/[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@]2(O)C[C@H](OC)[C@@H](C)[C@H](C(C)C)O2)OC1=O

Standard InChI:  InChI=1S/C36H60O9/c1-20(2)33-25(7)30(43-12)19-36(40,45-33)27(9)32(38)26(8)34-28(41-10)15-13-14-21(3)16-23(5)31(37)24(6)17-22(4)18-29(42-11)35(39)44-34/h13-15,17-18,20,23-28,30-34,37-38,40H,16,19H2,1-12H3/b15-13+,21-14+,22-17+,29-18+/t23-,24+,25+,26-,27-,28-,30-,31+,32+,33-,34+,36-/m0/s1

Standard InChI Key:  SFLNWFBBCTZPBV-NXCQKXBOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870061

   ---

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

Calculated Properties

Molecular Weight: 636.87

Molecular Weight (Monoisotopic): 636.4237

AlogP: 5.35

#Rotatable Bonds: 8

Polar Surface Area: 123.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.69

CX Basic pKa: ┄

CX LogP: 5.72

CX LogD: 5.72

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.30

Np Likeness Score: 2.84

References

1. Xie X, Lu S, Pan X, Zou M, Li F, Lin H, Hu J, Fan S, He J..  (2021)  Antiviral Bafilomycins from a Feces-Inhabiting Streptomyces sp.,  84  (2.0): [PMID:33631936] [10.1021/acs.jnatprod.0c01243]

Source

Source(1):

• Scientific Literature