3-[(4-{2-butyl-1-[4-(4-chlorophenoxy)phenyl]-1H-imidazol-4-yl}piperidin-1-yl)methyl]-1-methyl-1H-indole-5-carbonitrile

ID: ALA5191418

Chembl Id: CHEMBL5191418

PubChem CID: 163216030

Max Phase: Preclinical

Molecular Formula: C35H36ClN5O

Molecular Weight: 578.16

Names and Identifiers

Canonical SMILES:  CCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C35H36ClN5O/c1-2-35-39-34(24-41(35)29-9-13-31(14-10-29)42-30-11-7-28(36)8-12-30)26-16-19-40(20-17-26)18-4-3-5-27-23-38-33-15-6-25(22-37)21-32(27)33/h6-15,21,23-24,26,38H,2-5,16-20H2,1H3

Standard InChI Key:  UNGCJSVLAMOZAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5191418

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 578.16

Molecular Weight (Monoisotopic): 577.2608

AlogP: 8.44

#Rotatable Bonds: 10

Polar Surface Area: 69.87

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.53

CX LogP: 8.14

CX LogD: 6.01

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.17

Np Likeness Score: -1.18

References

1. Zhang C, Wang L, Xu Y, Huang Y, Huang J, Zhu J, Wang W, Li W, Sun A, Li X, Zhang H, Li J..  (2022)  Discovery of novel dual RAGE/SERT inhibitors for the potential treatment of the comorbidity of Alzheimer's disease and depression.,  236  [PMID:35430560] [10.1016/j.ejmech.2022.114347]

Source

Source(1):

• Scientific Literature