Ustiloxin B

ID: ALA4568066

PubChem CID: 155560415

Max Phase: Preclinical

Molecular Formula: C26H39N5O12S

Molecular Weight: 645.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41)/t11-,12-,14-,19-,20+,21?,26+,44?/m0/s1

Standard InChI Key:  BISPUFPESHDUKH-DVWRGGCUSA-N

Molfile:  

 
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M  CHG  2  15   1  17  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4568066

   ---

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: 645.69

Molecular Weight (Monoisotopic): 645.2316

AlogP: -2.96

#Rotatable Bonds: 11

Polar Surface Area: 292.93

Molecular Species: ZWITTERION

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.05

CX Basic pKa: 8.78

CX LogP: -8.88

CX LogD: -9.13

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: 1.52

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