ID: ALA5199141

Max Phase: Preclinical

Molecular Formula: C40H45ClN4OS

Molecular Weight: 665.35

Representations

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

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

Standard InChI Key:  GAPUGWGLQCHKNL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 665.35

Molecular Weight (Monoisotopic): 664.3003

AlogP: 11.04

#Rotatable Bonds: 14

Polar Surface Area: 54.08

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.37

CX LogP: 11.32

CX LogD: 9.36

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: -1.32

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