ID: ALA90846

Max Phase: Preclinical

Molecular Formula: C10H8N2OS

Molecular Weight: 204.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1nccs1)c1ccccc1

Standard InChI:  InChI=1S/C10H8N2OS/c13-9(8-4-2-1-3-5-8)12-10-11-6-7-14-10/h1-7H,(H,11,12,13)

Standard InChI Key:  SCQBDADQAVXTMZ-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: 204.25

Molecular Weight (Monoisotopic): 204.0357

AlogP: 2.40

#Rotatable Bonds: 2

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.84

CX Basic pKa:

CX LogP: 2.41

CX LogD: 2.41

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.82

Np Likeness Score: -2.20

References

1. Luo QL, Li JY, Liu ZY, Chen LL, Li J, Qian Z, Shen Q, Li Y, Lushington GH, Ye QZ, Nan FJ..  (2003)  Discovery and structural modification of inhibitors of methionine aminopeptidases from Escherichia coli and Saccharomyces cerevisiae.,  46  (13): [PMID:12801227] [10.1021/jm0300532]

2. Franke L, Schwarz O, Müller-Kuhrt L, Hoernig C, Fischer L, George S, Tanrikulu Y, Schneider P, Werz O, Steinhilber D, Schneider G..  (2007)  Identification of natural-product-derived inhibitors of 5-lipoxygenase activity by ligand-based virtual screening.,  50  (11): [PMID:17461565] [10.1021/jm060655w]

3. PubChem BioAssay data set, 

4. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

5. Devine SM, Mulcair MD, Debono CO, Leung EW, Nissink JW, Lim SS, Chandrashekaran IR, Vazirani M, Mohanty B, Simpson JS, Baell JB, Scammells PJ, Norton RS, Scanlon MJ..  (2015)  Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold.,  58  (3): [PMID:25559643] [10.1021/jm501402x]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• AstraZeneca Deposited Data