Ustiloxin G

ID: ALA4533620

PubChem CID: 155547429

Max Phase: Preclinical

Molecular Formula: C28H44N4O10S

Molecular Weight: 628.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@@]1(C)Oc2cc(c([S+]([O-])CCCCCO)cc2O)[C@@H](O)[C@H](NC)C(=O)N[C@@H](C(C)C)C(=O)NC1C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C28H44N4O10S/c1-6-28(4)24(27(40)30-14-20(35)36)32-25(38)21(15(2)3)31-26(39)22(29-5)23(37)16-12-18(42-28)17(34)13-19(16)43(41)11-9-7-8-10-33/h12-13,15,21-24,29,33-34,37H,6-11,14H2,1-5H3,(H,30,40)(H,31,39)(H,32,38)(H,35,36)/t21-,22-,23+,24?,28+,43?/m0/s1

Standard InChI Key:  YCZROGHPFOVVAK-XLDQHBDHSA-N

Molfile:  

 
     RDKit          2D

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  3 35  1  0
 20 36  1  0
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 35 38  1  1
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 31 41  1  6
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M  CHG  2  15   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4533620

   ---

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: 628.75

Molecular Weight (Monoisotopic): 628.2778

AlogP: -0.33

#Rotatable Bonds: 12

Polar Surface Area: 229.61

Molecular Species: ACID

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.29

CX Basic pKa: 7.46

CX LogP: -3.72

CX LogD: -3.96

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: 1.55

References

1. Naaz F, Haider MR, Shafi S, Yar MS..  (2019)  Anti-tubulin agents of natural origin: Targeting taxol, vinca, and colchicine binding domains.,  171  [PMID:30953881] [10.1016/j.ejmech.2019.03.025]

Source

Source(1):

• Scientific Literature