NPASS drugs

Drug Information

Drug ID:	NPD3438
Drug Name:	Cyamemazine
Molecular Formula:	C19H21N3S
Canonical SMILES:	N#Cc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1
Standard InCHI:	InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3
Standard InCHIKey:	SLFGIOIONGJGRT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD3438

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	571
0.1-0.2	6456
0.2-0.3	13077
0.3-0.4	7585
0.4-0.5	2638
0.5-0.6	531
0.6-0.7	29
0.7-0.8	2
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8819	NPC473417
Intermediate Similarity	0.7815	NPC291610
Intermediate Similarity	0.7541	NPC328877
Remote Similarity	0.6623	NPC321617
Remote Similarity	0.6619	NPC475915
Remote Similarity	0.6569	NPC192209
Remote Similarity	0.6569	NPC313449
Remote Similarity	0.6565	NPC79618
Remote Similarity	0.6565	NPC434
Remote Similarity	0.6519	NPC296163
Remote Similarity	0.6519	NPC187036
Remote Similarity	0.6515	NPC302790
Remote Similarity	0.6423	NPC288232
Remote Similarity	0.6403	NPC264580
Remote Similarity	0.6389	NPC252794
Remote Similarity	0.6371	NPC470926
Remote Similarity	0.6364	NPC320863
Remote Similarity	0.6301	NPC328590
Remote Similarity	0.62	NPC313352
Remote Similarity	0.6148	NPC229477
Remote Similarity	0.6127	NPC226143
Remote Similarity	0.6122	NPC476140
Remote Similarity	0.6071	NPC218710
Remote Similarity	0.6061	NPC239854
Remote Similarity	0.6049	NPC161108
Remote Similarity	0.6042	NPC257490
Remote Similarity	0.6039	NPC314102
Remote Similarity	0.6039	NPC251722
Remote Similarity	0.6029	NPC164802
Remote Similarity	0.6014	NPC476950
Remote Similarity	0.6014	NPC478079
Remote Similarity	0.6014	NPC145754
Remote Similarity	0.5987	NPC88121
Remote Similarity	0.5984	NPC104070
Remote Similarity	0.5975	NPC469735
Remote Similarity	0.5969	NPC329430
Remote Similarity	0.5962	NPC186284
Remote Similarity	0.5962	NPC22082
Remote Similarity	0.5944	NPC81561
Remote Similarity	0.5938	NPC469740
Remote Similarity	0.5938	NPC108800
Remote Similarity	0.5935	NPC150259
Remote Similarity	0.5933	NPC9856
Remote Similarity	0.5932	NPC271642
Remote Similarity	0.5926	NPC33421
Remote Similarity	0.5924	NPC59084
Remote Similarity	0.5915	NPC313673
Remote Similarity	0.5912	NPC313850
Remote Similarity	0.5909	NPC471123
Remote Similarity	0.5906	NPC191444
Remote Similarity	0.5903	NPC162689
Remote Similarity	0.5903	NPC177684
Remote Similarity	0.5903	NPC54102
Remote Similarity	0.5903	NPC291962
Remote Similarity	0.5897	NPC130251
Remote Similarity	0.5886	NPC473868
Remote Similarity	0.5886	NPC63157
Remote Similarity	0.5878	NPC122718
Remote Similarity	0.5875	NPC264589
Remote Similarity	0.5874	NPC148140
Remote Similarity	0.5862	NPC258531
Remote Similarity	0.5862	NPC112373
Remote Similarity	0.5862	NPC161956
Remote Similarity	0.5855	NPC282398
Remote Similarity	0.5855	NPC53044
Remote Similarity	0.5854	NPC134825
Remote Similarity	0.5847	NPC98976
Remote Similarity	0.5828	NPC148592
Remote Similarity	0.5828	NPC206592
Remote Similarity	0.5827	NPC173991
Remote Similarity	0.5827	NPC176858
Remote Similarity	0.5809	NPC474695
Remote Similarity	0.5806	NPC169016
Remote Similarity	0.5802	NPC477134
Remote Similarity	0.5802	NPC21605
Remote Similarity	0.5802	NPC109787
Remote Similarity	0.5794	NPC262295
Remote Similarity	0.5782	NPC265605
Remote Similarity	0.5782	NPC268534
Remote Similarity	0.5782	NPC182570
Remote Similarity	0.5782	NPC48564
Remote Similarity	0.5772	NPC476322
Remote Similarity	0.5759	NPC315348
Remote Similarity	0.5759	NPC32002
Remote Similarity	0.5759	NPC104483
Remote Similarity	0.5759	NPC316811
Remote Similarity	0.575	NPC20144
Remote Similarity	0.5742	NPC300299
Remote Similarity	0.5733	NPC273714
Remote Similarity	0.5732	NPC469560
Remote Similarity	0.5729	NPC66699
Remote Similarity	0.5724	NPC471402
Remote Similarity	0.5724	NPC240136
Remote Similarity	0.5724	NPC297486
Remote Similarity	0.5723	NPC2949
Remote Similarity	0.5714	NPC215519
Remote Similarity	0.5714	NPC6436
Remote Similarity	0.5714	NPC56765
Remote Similarity	0.5705	NPC198988
Remote Similarity	0.5705	NPC46358
Remote Similarity	0.5704	NPC235843
Remote Similarity	0.5704	NPC57051
Remote Similarity	0.5696	NPC169433
Remote Similarity	0.5686	NPC476131
Remote Similarity	0.5685	NPC91958
Remote Similarity	0.5677	NPC175916
Remote Similarity	0.5677	NPC184437
Remote Similarity	0.5663	NPC471741
Remote Similarity	0.5662	NPC474430
Remote Similarity	0.566	NPC88097
Remote Similarity	0.566	NPC301760
Remote Similarity	0.566	NPC470301
Remote Similarity	0.5659	NPC78154
Remote Similarity	0.5655	NPC476566
Remote Similarity	0.5649	NPC69914
Remote Similarity	0.5641	NPC124636
Remote Similarity	0.5638	NPC329825
Remote Similarity	0.5636	NPC40070
Remote Similarity	0.5625	NPC111233
Remote Similarity	0.5625	NPC30445
Remote Similarity	0.5621	NPC474791
Remote Similarity	0.5616	NPC228515
Remote Similarity	0.5612	NPC193370
Remote Similarity	0.5605	NPC325599
Remote Similarity	0.5602	NPC470233
Remote Similarity	0.5602	NPC117032
Remote Similarity	0.56	NPC290094

Drug Structure

NPD3438 OpenBabel08211703112D 23 25 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 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 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 -2.5981 0.5000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 3.5000 0.0000 C 0 0 3 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 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 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 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 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 20 3 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09000
ChEMBL	CHEMBL2104153
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07307
PubChem CID
ChEBI	135379
CAS Number	3546-03-0

Drug Properties

Molecular Weight	323.15
ALogP	1.0129
MLogP	3.11
XLogP	4.006
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	55.57
RO5 Violation	0