SID24781455

ID: ALA1393761

Chembl Id: CHEMBL1393761

PubChem CID: 16187525

Max Phase: Preclinical

Molecular Formula: C24H29ClN2O2

Molecular Weight: 412.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(CN2CCC(CO)(CCOc3ccccc3)CC2)[nH]c2ccc(Cl)cc12

Standard InChI:  InChI=1S/C24H29ClN2O2/c1-18-21-15-19(25)7-8-22(21)26-23(18)16-27-12-9-24(17-28,10-13-27)11-14-29-20-5-3-2-4-6-20/h2-8,15,26,28H,9-14,16-17H2,1H3

Standard InChI Key:  QFFCLOOUBDASLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1393761

   [1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-(2-phenoxyethyl)-4-piperidinyl]methanol

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: 412.96

Molecular Weight (Monoisotopic): 412.1918

AlogP: 5.17

#Rotatable Bonds: 7

Polar Surface Area: 48.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.37

CX LogP: 4.55

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -0.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays