ID: ALA4544034

Max Phase: Preclinical

Molecular Formula: C43H43N3O5S

Molecular Weight: 713.90

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(-c2n[nH]c(=S)n2[C@H]2[C@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C43H43N3O5S/c1-31-22-24-36(25-23-31)41-44-45-43(52)46(41)38-40(49-28-34-18-10-4-11-19-34)39(48-27-33-16-8-3-9-17-33)37(30-47-26-32-14-6-2-7-15-32)51-42(38)50-29-35-20-12-5-13-21-35/h2-25,37-40,42H,26-30H2,1H3,(H,45,52)/t37-,38-,39-,40-,42-/m1/s1

Standard InChI Key:  XDNFZUWFRPMUFT-HNYMXLHISA-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: 713.90

Molecular Weight (Monoisotopic): 713.2923

AlogP: 8.79

#Rotatable Bonds: 15

Polar Surface Area: 79.76

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 9.98

CX LogD: 9.82

Aromatic Rings: 6

Heavy Atoms: 52

QED Weighted: 0.11

Np Likeness Score: -0.25

References

1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP..  (2019)  Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships.,  180  [PMID:31352246] [10.1016/j.ejmech.2019.07.059]

Source

Source(1):

• Scientific Literature