NA

ID: ALA4215246

Chembl Id: CHEMBL4215246

PubChem CID: 145974151

Max Phase: Preclinical

Molecular Formula: C31H50O9

Molecular Weight: 566.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@@]1(OC)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[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/C31H50O9/c1-16(2)18-9-11-30(6)13-20-19(10-12-31(20,36-8)15-35-7)17(3)23(32)27(22(18)30)39-28-25(34)24(33)26-21(38-28)14-37-29(4,5)40-26/h13,16-17,19,21,23-28,32-34H,9-12,14-15H2,1-8H3/b20-13+/t17-,19+,21-,23-,24-,25-,26-,27-,28-,30-,31+/m1/s1

Standard InChI Key:  ZDWYMNDEFQPTDE-ZIOQOEIYSA-N

Alternative Forms

1. Parent:

   

   ALA4215246

   ---

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: 566.73

Molecular Weight (Monoisotopic): 566.3455

AlogP: 3.10

#Rotatable Bonds: 6

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: 2.41

CX LogD: 2.41

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.42

Np Likeness Score: 1.99

References

1. Inoue T, Higuchi Y, Yoneyama T, Lin B, Nunomura K, Honma Y, Kato N..  (2018)  Semisynthesis and biological evaluation of a cotylenin A mimic derived from fusicoccin A.,  28  (4): [PMID:29398541] [10.1016/j.bmcl.2018.01.030]

Source

Source(1):

• Scientific Literature