SID26748015

ID: ALA1354464

Chembl Id: CHEMBL1354464

PubChem CID: 9425

Max Phase: Preclinical

Molecular Formula: C29H42Cl2N2O4

Molecular Weight: 480.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21.Cl.Cl

Standard InChI:  InChI=1S/C29H40N2O4.2ClH/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H

Standard InChI Key:  JROGBPMEKVAPEH-UHFFFAOYSA-N

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: 480.65

Molecular Weight (Monoisotopic): 480.2988

AlogP: 4.94

#Rotatable Bonds: 7

Polar Surface Area: 52.19

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.23

CX LogP: 4.49

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.61

Np Likeness Score: 0.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays