SID92764459

ID: ALA1729345

Chembl Id: CHEMBL1729345

PubChem CID: 403758

Max Phase: Preclinical

Molecular Formula: C26H31NO4

Molecular Weight: 421.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OCCC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1

Standard InChI:  InChI=1S/C26H31NO4/c28-23-5-6-24(29)21(12-23)16-27-22-3-1-20(2-4-22)25(30)31-8-7-26-13-17-9-18(14-26)11-19(10-17)15-26/h1-6,12,17-19,27-29H,7-11,13-16H2

Standard InChI Key:  PRCFXVMFLBVZKE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1729345

   Benzoic acid,5-dihydroxyphenyl)methyl]amino]-, 1-adamantaneethyl ester

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: 421.54

Molecular Weight (Monoisotopic): 421.2253

AlogP: 5.47

#Rotatable Bonds: 7

Polar Surface Area: 78.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.46

CX Basic pKa: 2.28

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.02

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays