ID: ALA4168160

Max Phase: Preclinical

Molecular Formula: C18H17N5O5S2

Molecular Weight: 447.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1ncc([N+](=O)[O-])s1

Standard InChI:  InChI=1S/C18H17N5O5S2/c24-14(20-17-19-8-16(30-17)23(25)26)10-29-18-22-21-15(28-18)9-27-13-6-5-11-3-1-2-4-12(11)7-13/h5-8H,1-4,9-10H2,(H,19,20,24)

Standard InChI Key:  HVCQOMPSLPQUDW-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: 447.50

Molecular Weight (Monoisotopic): 447.0671

AlogP: 3.62

#Rotatable Bonds: 8

Polar Surface Area: 133.28

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.53

CX Basic pKa:

CX LogP: 3.41

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: -2.49

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