NPASS drugs

Drug Information

Drug ID:	NPD261
Drug Name:
Molecular Formula:	C10H14Br2N2O2S
Canonical SMILES:	BrCCN(c1ccc(cc1)S(=O)(=O)N)CCBr
Standard InCHI:	InChI=1S/C10H14Br2N2O2S/c11-5-7-14(8-6-12)9-1-3-10(4-2-9)17(13,15)16/h1-4H,5-8H2,(H2,13,15,16)
Standard InCHIKey:	WWKINABOMDPLIE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD261

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	1377
0.1-0.2	10519
0.2-0.3	12704
0.3-0.4	4531
0.4-0.5	1508
0.5-0.6	228
0.6-0.7	19
0.7-0.8	3
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.81	NPC315403
Intermediate Similarity	0.7549	NPC43655
Intermediate Similarity	0.7521	NPC218710
Intermediate Similarity	0.7404	NPC107135
Remote Similarity	0.699	NPC134825
Remote Similarity	0.6981	NPC297532
Remote Similarity	0.6857	NPC229477
Remote Similarity	0.6724	NPC328877
Remote Similarity	0.6667	NPC313362
Remote Similarity	0.6641	NPC321053
Remote Similarity	0.656	NPC31651
Remote Similarity	0.6552	NPC291610
Remote Similarity	0.6471	NPC35599
Remote Similarity	0.6466	NPC326792
Remote Similarity	0.6436	NPC66775
Remote Similarity	0.6379	NPC75496
Remote Similarity	0.6373	NPC301874
Remote Similarity	0.6356	NPC474430
Remote Similarity	0.63	NPC271732
Remote Similarity	0.6281	NPC20322
Remote Similarity	0.6269	NPC328590
Remote Similarity	0.6168	NPC307456
Remote Similarity	0.6055	NPC15839
Remote Similarity	0.5985	NPC473417
Remote Similarity	0.5923	NPC313449
Remote Similarity	0.5882	NPC317642
Remote Similarity	0.5859	NPC187036
Remote Similarity	0.5859	NPC296163
Remote Similarity	0.584	NPC302790
Remote Similarity	0.584	NPC164802
Remote Similarity	0.5826	NPC92689
Remote Similarity	0.5812	NPC476483
Remote Similarity	0.5779	NPC316910
Remote Similarity	0.5769	NPC288232
Remote Similarity	0.576	NPC434
Remote Similarity	0.576	NPC79618
Remote Similarity	0.5755	NPC98976
Remote Similarity	0.5746	NPC475915
Remote Similarity	0.5736	NPC57051
Remote Similarity	0.5725	NPC313673
Remote Similarity	0.5725	NPC125416
Remote Similarity	0.5714	NPC317400
Remote Similarity	0.5714	NPC478040
Remote Similarity	0.5702	NPC262295
Remote Similarity	0.5701	NPC271642
Remote Similarity	0.569	NPC78154
Remote Similarity	0.569	NPC191444
Remote Similarity	0.5682	NPC192209
Remote Similarity	0.5677	NPC469897
Remote Similarity	0.5652	NPC30445
Remote Similarity	0.5652	NPC111233
Remote Similarity	0.5612	NPC135488
Remote Similarity	0.5603	NPC173991
Remote Similarity	0.5603	NPC176858

Drug Structure

External Identifiers

TTD	DAP001193
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	70386
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.91
ALogP	0.9007
MLogP	1.79
XLogP	2.685
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	71.78
RO5 Violation	0