NPASS drugs

Drug Information

Drug ID:	NPD445
Drug Name:	LTA
Molecular Formula:	C11H10N2S
Canonical SMILES:	NC(=Nc1ccccc1)c1cccs1
Standard InCHI:	InChI=1S/C11H10N2S/c12-11(10-7-4-8-14-10)13-9-5-2-1-3-6-9/h1-8H,(H2,12,13)
Standard InCHIKey:	RCORNHOUCUDCAC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD445

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	1880
0.1-0.2	10654
0.2-0.3	12919
0.3-0.4	4017
0.4-0.5	1203
0.5-0.6	190
0.6-0.7	27
0.7-0.8	0
0.8-0.85	0
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
Remote Similarity	0.6953	NPC273714
Remote Similarity	0.6869	NPC66775
Remote Similarity	0.681	NPC328877
Remote Similarity	0.6692	NPC69277
Remote Similarity	0.6667	NPC287895
Remote Similarity	0.6641	NPC151779
Remote Similarity	0.6545	NPC315403
Remote Similarity	0.6471	NPC301874
Remote Similarity	0.6449	NPC15839
Remote Similarity	0.6415	NPC307456
Remote Similarity	0.6408	NPC320863
Remote Similarity	0.64	NPC271732
Remote Similarity	0.6364	NPC43655
Remote Similarity	0.6284	NPC161108
Remote Similarity	0.6262	NPC471376
Remote Similarity	0.625	NPC107135
Remote Similarity	0.6182	NPC229477
Remote Similarity	0.6179	NPC164802
Remote Similarity	0.6159	NPC130655
Remote Similarity	0.6053	NPC92689
Remote Similarity	0.6053	NPC166487
Remote Similarity	0.6034	NPC300455
Remote Similarity	0.6034	NPC476483
Remote Similarity	0.6033	NPC474430
Remote Similarity	0.6018	NPC297532
Remote Similarity	0.6016	NPC24060
Remote Similarity	0.6	NPC134825
Remote Similarity	0.5969	NPC288232
Remote Similarity	0.5966	NPC317642
Remote Similarity	0.5938	NPC314141
Remote Similarity	0.5926	NPC8981
Remote Similarity	0.5922	NPC105991
Remote Similarity	0.592	NPC302790
Remote Similarity	0.5913	NPC191444
Remote Similarity	0.5913	NPC78154
Remote Similarity	0.5906	NPC321617
Remote Similarity	0.5875	NPC314557
Remote Similarity	0.5872	NPC195713
Remote Similarity	0.5865	NPC470796
Remote Similarity	0.5828	NPC148592
Remote Similarity	0.5826	NPC176858
Remote Similarity	0.5802	NPC315715
Remote Similarity	0.5797	NPC476140
Remote Similarity	0.5793	NPC164228
Remote Similarity	0.5789	NPC262295
Remote Similarity	0.5769	NPC470795
Remote Similarity	0.5739	NPC30445
Remote Similarity	0.5739	NPC111233
Remote Similarity	0.5738	NPC11466
Remote Similarity	0.5726	NPC469974
Remote Similarity	0.5702	NPC120203
Remote Similarity	0.5692	NPC296163
Remote Similarity	0.5692	NPC187036
Remote Similarity	0.569	NPC173991
Remote Similarity	0.5683	NPC75999
Remote Similarity	0.5678	NPC108800
Remote Similarity	0.5656	NPC213774
Remote Similarity	0.5655	NPC216159
Remote Similarity	0.5644	NPC22627
Remote Similarity	0.562	NPC41174
Remote Similarity	0.5606	NPC143156
Remote Similarity	0.5606	NPC317031
Remote Similarity	0.5605	NPC474791

Drug Structure

External Identifiers

TTD	DIB006829
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	202.06
ALogP	0.114
MLogP	2.34
XLogP	3.865
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	66.62
RO5 Violation	0