NA

ID: ALA4517534

Chembl Id: CHEMBL4517534

PubChem CID: 155540913

Max Phase: Preclinical

Molecular Formula: C37H52O11

Molecular Weight: 672.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC[C@@H]1Cc2cc(O)c(C(=O)O)c3c2[C@H](O1)[C@H]1[C@@H](OC)/C=C(/COC(C)=O)[C@H]2CC(C)(C)[C@]2(O)[C@@H](OC(C)=O)C[C@]1(C)O3

Standard InChI:  InChI=1S/C37H52O11/c1-8-9-10-11-12-13-24-14-22-15-26(40)30(34(41)42)32-29(22)33(47-24)31-27(44-7)16-23(19-45-20(2)38)25-17-35(4,5)37(25,43)28(46-21(3)39)18-36(31,6)48-32/h15-16,24-25,27-28,31,33,40,43H,8-14,17-19H2,1-7H3,(H,41,42)/b23-16-/t24-,25-,27+,28+,31-,33+,36+,37-/m1/s1

Standard InChI Key:  LBYZUTZQBFMUBR-GNPQYGBESA-N

Alternative Forms

1. Parent:

   

   ALA4517534

   ---

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: 672.81

Molecular Weight (Monoisotopic): 672.3510

AlogP: 5.82

#Rotatable Bonds: 11

Polar Surface Area: 158.05

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 2.50

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.15

Np Likeness Score: 2.15

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