Bafilomycine

ID: ALA5092977

PubChem CID: 166632465

Max Phase: Preclinical

Molecular Formula: C35H58O9

Molecular Weight: 622.84

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([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O

Standard InChI:  InChI=1S/C35H58O9/c1-19(2)32-24(7)27(36)18-35(40,44-32)26(9)31(38)25(8)33-28(41-10)14-12-13-20(3)15-22(5)30(37)23(6)16-21(4)17-29(42-11)34(39)43-33/h12-14,16-17,19,22-28,30-33,36-38,40H,15,18H2,1-11H3/b14-12-,20-13-,21-16-,29-17+/t22-,23+,24-,25-,26-,27+,28-,30-,31+,32+,33?,35+/m0/s1

Standard InChI Key:  XDHNQDDQEHDUTM-GTBIWABISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA5092977

   ---

Molecule Features

Natural Product: Yes

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: 622.84

Molecular Weight (Monoisotopic): 622.4081

AlogP: 4.69

#Rotatable Bonds: 7

Polar Surface Area: 134.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: 2.85

References

1.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

Source

Source(1):

• EUbOPEN Chemogenomic Library