NA

ID: ALA3814342

PubChem CID: 101950777

Max Phase: Preclinical

Molecular Formula: C32H50O9

Molecular Weight: 578.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@H]1CC[C@@H]2/C1=C\[C@]1(C)C(=C(C(C)C)[C@@H]3CCO[C@@H]31)[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C

Standard InChI:  InChI=1S/C32H50O9/c1-15(2)22-19-10-11-37-29(19)32(6)12-20-17(13-36-7)8-9-18(20)16(3)24(33)28(23(22)32)40-30-26(35)25(34)27-21(39-30)14-38-31(4,5)41-27/h12,15-19,21,24-30,33-35H,8-11,13-14H2,1-7H3/b20-12-/t16-,17-,18+,19+,21-,24-,25-,26-,27-,28-,29+,30-,32-/m1/s1

Standard InChI Key:  VVWLHUXTBJWIOB-YGTMNZBKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3814342

   Fusicoccin A-Thf

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.74

Molecular Weight (Monoisotopic): 578.3455

AlogP: 2.96

#Rotatable Bonds: 5

Polar Surface Area: 116.07

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.26

CX Basic pKa: ┄

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: ┄

Heavy Atoms: 41

QED Weighted: 0.42

Np Likeness Score: 1.92

References

1. Watanabe N, Osada H..  (2016)  Small molecules that target phosphorylation dependent protein-protein interaction.,  24  (15): [PMID:27017542] [10.1016/j.bmc.2016.03.023]

Source

Source(1):

• Scientific Literature