NPASS drugs

Drug Information

Drug ID:	NPD740
Drug Name:
Molecular Formula:	C12H13N3S2
Canonical SMILES:	SC(=NCCc1ccccc1)Nc1nccs1
Standard InCHI:	InChI=1S/C12H13N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,13,14,15,16)
Standard InCHIKey:	ANUSGJXVCFPWMQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD740

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	908
0.1-0.2	11035
0.2-0.3	12946
0.3-0.4	4056
0.4-0.5	1625
0.5-0.6	308
0.6-0.7	12
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	0.6647	NPC475920
Remote Similarity	0.659	NPC164228
Remote Similarity	0.6442	NPC470823
Remote Similarity	0.6319	NPC282531
Remote Similarity	0.6242	NPC216713
Remote Similarity	0.6236	NPC161143
Remote Similarity	0.6209	NPC287895
Remote Similarity	0.6159	NPC27740
Remote Similarity	0.609	NPC101165
Remote Similarity	0.6061	NPC471957
Remote Similarity	0.6037	NPC285731
Remote Similarity	0.6	NPC143872
Remote Similarity	0.5969	NPC469308
Remote Similarity	0.596	NPC182570
Remote Similarity	0.596	NPC48564
Remote Similarity	0.596	NPC265605
Remote Similarity	0.5938	NPC96102
Remote Similarity	0.5917	NPC161108
Remote Similarity	0.5917	NPC200214
Remote Similarity	0.5904	NPC239660
Remote Similarity	0.5904	NPC106235
Remote Similarity	0.5901	NPC105127
Remote Similarity	0.5901	NPC84911
Remote Similarity	0.5893	NPC148592
Remote Similarity	0.5886	NPC82295
Remote Similarity	0.5886	NPC471322
Remote Similarity	0.5867	NPC91958
Remote Similarity	0.5839	NPC29886
Remote Similarity	0.5839	NPC261195
Remote Similarity	0.5828	NPC110126
Remote Similarity	0.5828	NPC73767
Remote Similarity	0.5816	NPC469974
Remote Similarity	0.581	NPC317054
Remote Similarity	0.5806	NPC69277
Remote Similarity	0.5806	NPC166424
Remote Similarity	0.5806	NPC146373
Remote Similarity	0.5806	NPC245244
Remote Similarity	0.5793	NPC469767
Remote Similarity	0.5793	NPC469783
Remote Similarity	0.5793	NPC469761
Remote Similarity	0.5793	NPC469768
Remote Similarity	0.5793	NPC469784
Remote Similarity	0.5793	NPC279081
Remote Similarity	0.5793	NPC469780
Remote Similarity	0.5793	NPC469779
Remote Similarity	0.578	NPC300238
Remote Similarity	0.5772	NPC84268
Remote Similarity	0.5765	NPC469975
Remote Similarity	0.5763	NPC24990
Remote Similarity	0.5762	NPC143603
Remote Similarity	0.5758	NPC469766
Remote Similarity	0.5747	NPC470204
Remote Similarity	0.573	NPC476103
Remote Similarity	0.5723	NPC190296
Remote Similarity	0.5723	NPC282398
Remote Similarity	0.5714	NPC470203
Remote Similarity	0.5706	NPC49217
Remote Similarity	0.5706	NPC125746
Remote Similarity	0.5705	NPC273714
Remote Similarity	0.5697	NPC230002
Remote Similarity	0.5695	NPC471402
Remote Similarity	0.5695	NPC240136
Remote Similarity	0.5695	NPC297486
Remote Similarity	0.5663	NPC75498
Remote Similarity	0.5659	NPC248454
Remote Similarity	0.5657	NPC122141
Remote Similarity	0.5655	NPC314372
Remote Similarity	0.5655	NPC159856
Remote Similarity	0.5646	NPC27802
Remote Similarity	0.5641	NPC476322
Remote Similarity	0.5638	NPC473901
Remote Similarity	0.5635	NPC257511
Remote Similarity	0.5625	NPC225018
Remote Similarity	0.5621	NPC63545
Remote Similarity	0.5621	NPC288838
Remote Similarity	0.561	NPC150259

Drug Structure

External Identifiers

TTD	DNC012317
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3001082
ChEBI
CAS Number

Drug Properties

Molecular Weight	263.06
ALogP	1.1864
MLogP	2.23
XLogP	4.779
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	104.32
RO5 Violation	0