ID: ALA4547461

Max Phase: Preclinical

Molecular Formula: C16H16IN5O2S

Molecular Weight: 469.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(I)cc1

Standard InChI:  InChI=1S/C16H16IN5O2S/c1-10-14(8-18-23-9-15-11(2)19-21-25-15)16(22(3)20-10)24-13-6-4-12(17)5-7-13/h4-8H,9H2,1-3H3/b18-8+

Standard InChI Key:  WHGSDERXGUEZLB-QGMBQPNBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 469.31

Molecular Weight (Monoisotopic): 469.0069

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 74.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.57

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.31

Np Likeness Score: -1.88

References

1. Dai H, Ge S, Li G, Chen J, Shi Y, Ye L, Ling Y..  (2016)  Synthesis and bioactivities of novel pyrazole oxime derivatives containing a 1,2,3-thiadiazole moiety.,  26  (18): [PMID:27503679] [10.1016/j.bmcl.2016.07.068]

Source

Source(1):

• Scientific Literature