Tetradeoxycytosporolide A

ID: ALA4446315

Chembl Id: CHEMBL4446315

PubChem CID: 154709613

Max Phase: Preclinical

Molecular Formula: C32H46O5

Molecular Weight: 510.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2[C@H]3O[C@H](CCCCCCC)Cc4cc(O)c(C(=O)O)c(c43)O[C@@]2(C)CC[C@@H]2[C@@H]1CC2(C)C

Standard InChI:  InChI=1S/C32H46O5/c1-6-7-8-9-10-11-21-16-20-17-25(33)27(30(34)35)29-26(20)28(36-21)24-13-12-19(2)22-18-31(3,4)23(22)14-15-32(24,5)37-29/h17,21-24,28,33H,2,6-16,18H2,1,3-5H3,(H,34,35)/t21-,22-,23-,24-,28-,32+/m1/s1

Standard InChI Key:  LHZSYFPZJFOBJL-TWHBEBAHSA-N

Alternative Forms

1. Parent:

   

   ALA4446315

   ---

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: 510.72

Molecular Weight (Monoisotopic): 510.3345

AlogP: 7.99

#Rotatable Bonds: 7

Polar Surface Area: 75.99

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.50

CX Basic pKa: ┄

CX LogP: 8.50

CX LogD: 4.98

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: 2.32

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