3-(4-(4-(5-butyl-4-(4-(4-chlorophenoxy)phenyl)thiazol-2-yl)piperidin-1-yl)buty1)-1-isopropyl-1H-indole-5-carbonitrile

ID: ALA5204858

Chembl Id: CHEMBL5204858

PubChem CID: 163216011

Max Phase: Preclinical

Molecular Formula: C40H45ClN4OS

Molecular Weight: 665.35

Names and Identifiers

Canonical SMILES:  CCCCc1sc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C40H45ClN4OS/c1-4-5-9-38-39(30-11-15-34(16-12-30)46-35-17-13-33(41)14-18-35)43-40(47-38)31-20-23-44(24-21-31)22-7-6-8-32-27-45(28(2)3)37-19-10-29(26-42)25-36(32)37/h10-19,25,27-28,31H,4-9,20-24H2,1-3H3

Standard InChI Key:  YZVCFFBGGZKTLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204858

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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: 665.35

Molecular Weight (Monoisotopic): 664.3003

AlogP: 11.21

#Rotatable Bonds: 13

Polar Surface Area: 54.08

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.37

CX LogP: 11.21

CX LogD: 9.25

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: -1.21

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