ID: ALA4637185

Max Phase: Preclinical

Molecular Formula: C30H31N5O2S2

Molecular Weight: 557.75

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCSCC(NC(=O)CCCNc1c2c(nc3ccccc13)CCCC2)C(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C30H31N5O2S2/c1-2-18-38-19-25(29(37)35-30-34-24-14-7-8-15-26(24)39-30)33-27(36)16-9-17-31-28-20-10-3-5-12-22(20)32-23-13-6-4-11-21(23)28/h1,3,5,7-8,10,12,14-15,25H,4,6,9,11,13,16-19H2,(H,31,32)(H,33,36)(H,34,35,37)

Standard InChI Key:  XXQBWKZBLPYBAB-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: 557.75

Molecular Weight (Monoisotopic): 557.1919

AlogP: 5.41

#Rotatable Bonds: 11

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: 3.90

CX LogD: 3.72

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.34

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