ID: ALA2236950

Max Phase: Preclinical

Molecular Formula: C17H15N5O5S

Molecular Weight: 401.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c(OC)c1

Standard InChI:  InChI=1S/C17H15N5O5S/c1-26-10-4-6-13(14(8-10)27-2)19-17(28)21-20-15-11-7-9(22(24)25)3-5-12(11)18-16(15)23/h3-8H,1-2H3,(H,18,20,23)(H2,19,21,28)

Standard InChI Key:  OADFNRNAUDPUNU-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: 401.40

Molecular Weight (Monoisotopic): 401.0794

AlogP: 2.25

#Rotatable Bonds: 5

Polar Surface Area: 127.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.37

CX Basic pKa:

CX LogP: 2.80

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.77

References

1. Pervez H, Manzoor N, Yaqub M, Nasim F, Khan KM.  (2012)  Synthesis and biological evaluation of some N4-substituted 5-nitroisatin-3-thiosemicarbazones,  21  (9): [10.1007/s00044-011-9745-7]

Source

Source(1):

• Scientific Literature