ID: ALA4642573

Max Phase: Preclinical

Molecular Formula: C32H37N5O2S2

Molecular Weight: 587.82

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCSCC(NC(=O)CCCCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C32H37N5O2S2/c1-2-20-40-21-27(31(39)37-32-36-26-16-9-10-17-28(26)41-32)35-29(38)18-4-3-11-19-33-30-22-12-5-7-14-24(22)34-25-15-8-6-13-23(25)30/h2,5,7,9-10,12,14,16-17,27H,1,3-4,6,8,11,13,15,18-21H2,(H,33,34)(H,35,38)(H,36,37,39)

Standard InChI Key:  XQOAOOREIRIWON-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 587.82

Molecular Weight (Monoisotopic): 587.2389

AlogP: 6.74

#Rotatable Bonds: 14

Polar Surface Area: 96.01

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.70

CX Basic pKa: 8.92

CX LogP: 5.29

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.02

References

1. do Carmo Carreiras M, Ismaili L, Marco-Contelles J..  (2020)  Propargylamine-derived multi-target directed ligands for Alzheimer's disease therapy.,  30  (3): [PMID:31864798] [10.1016/j.bmcl.2019.126880]

Source

Source(1):

• Scientific Literature