ID: ALA5275303

Max Phase: Preclinical

Molecular Formula: C32H36N6O2S

Molecular Weight: 568.75

Representations

Canonical SMILES:  CSc1ccc(COc2ccc(-c3ncc(C)c(N4CCN(c5ncc(OCC=C(C)C)cn5)CC4)n3)cc2)cc1

Standard InChI:  InChI=1S/C32H36N6O2S/c1-23(2)13-18-39-28-20-34-32(35-21-28)38-16-14-37(15-17-38)31-24(3)19-33-30(36-31)26-7-9-27(10-8-26)40-22-25-5-11-29(41-4)12-6-25/h5-13,19-21H,14-18,22H2,1-4H3

Standard InChI Key:  YSQMMLQWAVWRCW-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: 568.75

Molecular Weight (Monoisotopic): 568.2620

AlogP: 6.21

#Rotatable Bonds: 10

Polar Surface Area: 76.50

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.33

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.92

References

1. Kerru N, Singh-Pillay A, Awolade P, Singh P..  (2018)  Current anti-diabetic agents and their molecular targets: A review.,  152  [PMID:29751237] [10.1016/j.ejmech.2018.04.061]

Source

Source(1):

• Scientific Literature