SID11113980

ID: ALA1418590

Chembl Id: CHEMBL1418590

PubChem CID: 6604834

Max Phase: Preclinical

Molecular Formula: C23H24O8

Molecular Weight: 428.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13-,15-,22+,23+/m1/s1

Standard InChI Key:  QDLHCMPXEPAAMD-MUCKBVKJSA-N

Alternative Forms

1. Parent:

   

   ALA1418590

   Tocris-1232

Molecule Features

Natural Product: Yes

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: 428.44

Molecular Weight (Monoisotopic): 428.1471

AlogP: 2.54

#Rotatable Bonds: 3

Polar Surface Area: 109.11

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.44

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: 2.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays