ID: ALA4163608

Max Phase: Preclinical

Molecular Formula: C23H22N4O4S2

Molecular Weight: 482.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2nc(NC(=O)CSc3nnc(COc4ccc5c(c4)CCCC5)o3)sc2c1

Standard InChI:  InChI=1S/C23H22N4O4S2/c1-29-16-8-9-18-19(11-16)33-22(24-18)25-20(28)13-32-23-27-26-21(31-23)12-30-17-7-6-14-4-2-3-5-15(14)10-17/h6-11H,2-5,12-13H2,1H3,(H,24,25,28)

Standard InChI Key:  QORIGXQNWZTPDI-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 482.59

Molecular Weight (Monoisotopic): 482.1082

AlogP: 4.88

#Rotatable Bonds: 8

Polar Surface Area: 99.37

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.82

CX Basic pKa:

CX LogP: 4.63

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -2.37

References

1. Altıntop MD, Sever B, Akalın Çiftçi G, Turan-Zitouni G, Kaplancıklı ZA, Özdemir A..  (2018)  Design, synthesis, in vitro and in silico evaluation of a new series of oxadiazole-based anticancer agents as potential Akt and FAK inhibitors.,  155  [PMID:29966916] [10.1016/j.ejmech.2018.06.049]

Source

Source(1):

• Scientific Literature