SID17512582

ID: ALA1598561

Chembl Id: CHEMBL1598561

PubChem CID: 3850682

Max Phase: Preclinical

Molecular Formula: C29H34ClNO4

Molecular Weight: 496.05

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CN(CCC(c2ccccc2)c2ccc(OC(C)C)cc2)C(=O)CCl)cc1OC

Standard InChI:  InChI=1S/C29H34ClNO4/c1-21(2)35-25-13-11-24(12-14-25)26(23-8-6-5-7-9-23)16-17-31(29(32)19-30)20-22-10-15-27(33-3)28(18-22)34-4/h5-15,18,21,26H,16-17,19-20H2,1-4H3

Standard InChI Key:  PVPILTHRWJFZAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1598561

   2-Chloro-N-(3,4-dimethoxy-benzyl)-N-[3-(4-isopropoxy-phenyl)-3-phenyl-propyl]-acetamide

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: 496.05

Molecular Weight (Monoisotopic): 495.2176

AlogP: 6.28

#Rotatable Bonds: 12

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -0.89

References

1. PubChem BioAssay data set, 

2. Xie Y, Dahlin JL, Oakley AJ, Casarotto MG, Board PG, Baell JB..  (2018)  Reviewing Hit Discovery Literature for Difficult Targets: Glutathione Transferase Omega-1 as an Example.,  61  (17): [PMID:29652143] [10.1021/acs.jmedchem.8b00318]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays