ID: ALA2236945

Max Phase: Preclinical

Molecular Formula: C15H19N5O3S

Molecular Weight: 349.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCNC(=S)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21

Standard InChI:  InChI=1S/C15H19N5O3S/c1-2-3-4-5-8-16-15(24)19-18-13-11-9-10(20(22)23)6-7-12(11)17-14(13)21/h6-7,9H,2-5,8H2,1H3,(H2,16,19,24)(H,17,18,21)

Standard InChI Key:  ADMLLUXSRNZJRV-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: 349.42

Molecular Weight (Monoisotopic): 349.1209

AlogP: 2.30

#Rotatable Bonds: 7

Polar Surface Area: 108.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.38

CX Basic pKa:

CX LogP: 3.31

CX LogD: 3.30

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.30

Np Likeness Score: -1.60

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