(-)-Fuscoatrol A

ID: ALA4516069

Chembl Id: CHEMBL4516069

PubChem CID: 21778077

Max Phase: Preclinical

Molecular Formula: C16H26O4

Molecular Weight: 282.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@H]1/C=C(\C)C[C@H](O)[C@]2(O)[C@H](CC2(C)C)/C(CO)=C\1

Standard InChI:  InChI=1S/C16H26O4/c1-10-5-12(20-4)7-11(9-17)13-8-15(2,3)16(13,19)14(18)6-10/h5,7,12-14,17-19H,6,8-9H2,1-4H3/b10-5+,11-7-/t12-,13-,14+,16-/m1/s1

Standard InChI Key:  IHRCOSCEJNPLSF-NNCCAFICSA-N

Alternative Forms

1. Parent:

   

   ALA4516069

   Fuscoatrol A

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: 282.38

Molecular Weight (Monoisotopic): 282.1831

AlogP: 1.41

#Rotatable Bonds: 2

Polar Surface Area: 69.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: ┄

CX LogP: 0.59

CX LogD: 0.59

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: 2.40

References

1. Otake K, Yamada K, Miura K, Sasazawa Y, Miyazaki S, Niwa Y, Ogura A, Takao KI, Simizu S..  (2019)  Identification of topoisomerases as molecular targets of cytosporolide C and its analog.,  27  (15): [PMID:31204230] [10.1016/j.bmc.2019.06.014]

Source

Source(1):

• Scientific Literature