NPASS drugs

Drug Information

Drug ID:	NPD2439
Drug Name:	Dimethylaminopropionylphenothiazine
Molecular Formula:	C17H18N2OS
Canonical SMILES:	CN(C(C(=O)N1c2ccccc2Sc2c1cccc2)C)C
Standard InCHI:	InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3
Standard InCHIKey:	POZJNEBUHLZROM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2439

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	203
0.1-0.2	6851
0.2-0.3	14383
0.3-0.4	6215
0.4-0.5	2625
0.5-0.6	580
0.6-0.7	29
0.7-0.8	4
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
Intermediate Similarity	0.7797	NPC328877
Intermediate Similarity	0.7669	NPC473417
Intermediate Similarity	0.7177	NPC20322
Intermediate Similarity	0.7049	NPC291610
Remote Similarity	0.6894	NPC31651
Remote Similarity	0.6694	NPC326792
Remote Similarity	0.6613	NPC75496
Remote Similarity	0.6579	NPC321617
Remote Similarity	0.6533	NPC320863
Remote Similarity	0.6484	NPC473418
Remote Similarity	0.6443	NPC470301
Remote Similarity	0.637	NPC218710
Remote Similarity	0.6356	NPC229477
Remote Similarity	0.6282	NPC66936
Remote Similarity	0.6214	NPC475915
Remote Similarity	0.6187	NPC226143
Remote Similarity	0.6174	NPC471123
Remote Similarity	0.6174	NPC325599
Remote Similarity	0.6159	NPC130251
Remote Similarity	0.6149	NPC276085
Remote Similarity	0.6142	NPC120203
Remote Similarity	0.6122	NPC53044
Remote Similarity	0.6118	NPC186284
Remote Similarity	0.6118	NPC22082
Remote Similarity	0.6103	NPC296163
Remote Similarity	0.6099	NPC257490
Remote Similarity	0.6093	NPC469560
Remote Similarity	0.6087	NPC222029
Remote Similarity	0.605	NPC134825
Remote Similarity	0.6043	NPC192209
Remote Similarity	0.604	NPC316104
Remote Similarity	0.604	NPC162417
Remote Similarity	0.6037	NPC328270
Remote Similarity	0.5959	NPC476950
Remote Similarity	0.5957	NPC177684
Remote Similarity	0.5957	NPC291962
Remote Similarity	0.5954	NPC474430
Remote Similarity	0.5949	NPC109787
Remote Similarity	0.5929	NPC313449
Remote Similarity	0.5923	NPC11466
Remote Similarity	0.5915	NPC161956
Remote Similarity	0.5915	NPC316582
Remote Similarity	0.5915	NPC112373
Remote Similarity	0.5915	NPC258531
Remote Similarity	0.5915	NPC302169
Remote Similarity	0.5909	NPC301760
Remote Similarity	0.5894	NPC300299
Remote Similarity	0.5893	NPC91895
Remote Similarity	0.589	NPC273714
Remote Similarity	0.5887	NPC228515
Remote Similarity	0.5887	NPC220698
Remote Similarity	0.5879	NPC194881
Remote Similarity	0.5878	NPC187231
Remote Similarity	0.587	NPC187036
Remote Similarity	0.5865	NPC313362
Remote Similarity	0.5852	NPC302790
Remote Similarity	0.585	NPC469949
Remote Similarity	0.5839	NPC117032
Remote Similarity	0.5833	NPC469537
Remote Similarity	0.5833	NPC268534
Remote Similarity	0.5824	NPC242269
Remote Similarity	0.5824	NPC161861
Remote Similarity	0.5823	NPC470440
Remote Similarity	0.5806	NPC297532
Remote Similarity	0.5802	NPC281094
Remote Similarity	0.5796	NPC470822
Remote Similarity	0.5794	NPC470926
Remote Similarity	0.5793	NPC104345
Remote Similarity	0.5786	NPC288232
Remote Similarity	0.5786	NPC143156
Remote Similarity	0.5786	NPC254798
Remote Similarity	0.5782	NPC252794
Remote Similarity	0.5779	NPC83214
Remote Similarity	0.5776	NPC243756
Remote Similarity	0.5776	NPC154602
Remote Similarity	0.5755	NPC57051
Remote Similarity	0.5753	NPC182507
Remote Similarity	0.5753	NPC192533
Remote Similarity	0.575	NPC307456
Remote Similarity	0.5748	NPC473661
Remote Similarity	0.5733	NPC231382
Remote Similarity	0.5732	NPC88121
Remote Similarity	0.5714	NPC473329
Remote Similarity	0.5705	NPC471164
Remote Similarity	0.5705	NPC471574
Remote Similarity	0.5699	NPC471741
Remote Similarity	0.5691	NPC314930
Remote Similarity	0.5691	NPC214827
Remote Similarity	0.5676	NPC250476
Remote Similarity	0.5664	NPC264580
Remote Similarity	0.5662	NPC79618
Remote Similarity	0.5662	NPC434
Remote Similarity	0.5656	NPC15839
Remote Similarity	0.5655	NPC478182
Remote Similarity	0.5649	NPC267508
Remote Similarity	0.5641	NPC207554
Remote Similarity	0.5638	NPC478079
Remote Similarity	0.5638	NPC151779
Remote Similarity	0.5638	NPC143325
Remote Similarity	0.5636	NPC29285
Remote Similarity	0.5635	NPC315403
Remote Similarity	0.5621	NPC184437
Remote Similarity	0.561	NPC478076
Remote Similarity	0.5602	NPC475024
Remote Similarity	0.5602	NPC113946
Remote Similarity	0.56	NPC328590
Remote Similarity	0.56	NPC17497
Remote Similarity	0.56	NPC209389
Remote Similarity	0.56	NPC305602

Drug Structure

NPD2439 OpenBabel08211702172D 21 23 0 0 1 0 0 0 0 0999 V2000 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 18 1 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 2 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	298.11
ALogP	0.0678
MLogP	2.89
XLogP	3.99
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	48.85
RO5 Violation	0