ID: ALA4635342

Max Phase: Preclinical

Molecular Formula: C30H32ClN5O2S2

Molecular Weight: 594.21

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CCSCC(NC(=O)CCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)C(=O)Nc1nc2ccccc2s1

Standard InChI:  InChI=1S/C30H32ClN5O2S2/c1-2-16-39-18-25(29(38)36-30-35-23-10-5-6-11-26(23)40-30)34-27(37)12-7-15-32-28-20-8-3-4-9-22(20)33-24-17-19(31)13-14-21(24)28/h2,5-6,10-11,13-14,17,25H,1,3-4,7-9,12,15-16,18H2,(H,32,33)(H,34,37)(H,35,36,38)

Standard InChI Key:  IIGPWJYDRUAYMS-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: 594.21

Molecular Weight (Monoisotopic): 593.1686

AlogP: 6.61

#Rotatable Bonds: 12

Polar Surface Area: 96.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.57

CX Basic pKa: 8.25

CX LogP: 5.56

CX LogD: 5.42

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -1.30

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