NPASS drugs

Drug Information

Drug ID:	NPD4510
Drug Name:	RP-66266
Molecular Formula:	C21H24N2S2
Canonical SMILES:	CN=C(C1(CCCC/C/1=CCSc1ccccc1)c1cccnc1)S
Standard InCHI:	InChI=1S/C21H24N2S2/c1-22-20(24)21(18-9-7-14-23-16-18)13-6-5-8-17(21)12-15-25-19-10-3-2-4-11-19/h2-4,7,9-12,14,16H,5-6,8,13,15H2,1H3,(H,22,24)/b17-12+
Standard InCHIKey:	GXGFOFYKSCJGKJ-SFQUDFHCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4510

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	655
0.1-0.2	5847
0.2-0.3	15206
0.3-0.4	5654
0.4-0.5	1853
0.5-0.6	1251
0.6-0.7	337
0.7-0.8	86
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	0.8148	NPC91958
Intermediate Similarity	0.7941	NPC240136
Intermediate Similarity	0.7941	NPC297486
Intermediate Similarity	0.7941	NPC471402
Intermediate Similarity	0.7891	NPC314102
Intermediate Similarity	0.7891	NPC251722
Intermediate Similarity	0.7883	NPC143603
Intermediate Similarity	0.7857	NPC290094
Intermediate Similarity	0.7801	NPC476322
Intermediate Similarity	0.7748	NPC477977
Intermediate Similarity	0.7742	NPC470823
Intermediate Similarity	0.7724	NPC69914
Intermediate Similarity	0.7692	NPC169625
Intermediate Similarity	0.7692	NPC202957
Intermediate Similarity	0.7687	NPC27802
Intermediate Similarity	0.7671	NPC101165
Intermediate Similarity	0.766	NPC329825
Intermediate Similarity	0.7655	NPC476131
Intermediate Similarity	0.7647	NPC473901
Intermediate Similarity	0.7589	NPC48564
Intermediate Similarity	0.7589	NPC182570
Intermediate Similarity	0.7589	NPC265605
Intermediate Similarity	0.7586	NPC89490
Intermediate Similarity	0.755	NPC32002
Intermediate Similarity	0.755	NPC315348
Intermediate Similarity	0.755	NPC316811
Intermediate Similarity	0.7534	NPC475090
Intermediate Similarity	0.7534	NPC475105
Intermediate Similarity	0.7534	NPC329896
Intermediate Similarity	0.7532	NPC285731
Intermediate Similarity	0.75	NPC245244
Intermediate Similarity	0.75	NPC146373
Intermediate Similarity	0.75	NPC166424
Intermediate Similarity	0.7483	NPC46358
Intermediate Similarity	0.7483	NPC282398
Intermediate Similarity	0.7463	NPC76540
Intermediate Similarity	0.7448	NPC476140
Intermediate Similarity	0.7438	NPC469897
Intermediate Similarity	0.7436	NPC477974
Intermediate Similarity	0.7413	NPC56856
Intermediate Similarity	0.7405	NPC216713
Intermediate Similarity	0.7397	NPC471311
Intermediate Similarity	0.7397	NPC471313
Intermediate Similarity	0.7368	NPC169433
Intermediate Similarity	0.7329	NPC135488
Intermediate Similarity	0.7324	NPC11863
Intermediate Similarity	0.7315	NPC256893
Intermediate Similarity	0.731	NPC27740
Intermediate Similarity	0.7303	NPC150259
Intermediate Similarity	0.7233	NPC40070
Intermediate Similarity	0.7215	NPC471957
Intermediate Similarity	0.72	NPC471322
Intermediate Similarity	0.7194	NPC235843
Intermediate Similarity	0.7188	NPC470233
Intermediate Similarity	0.7186	NPC91895
Intermediate Similarity	0.7179	NPC20144
Intermediate Similarity	0.7161	NPC469779
Intermediate Similarity	0.7161	NPC469761
Intermediate Similarity	0.7161	NPC469768
Intermediate Similarity	0.7161	NPC469780
Intermediate Similarity	0.7161	NPC469783
Intermediate Similarity	0.7161	NPC469767
Intermediate Similarity	0.7161	NPC469784
Intermediate Similarity	0.7125	NPC148592
Intermediate Similarity	0.7117	NPC286427
Intermediate Similarity	0.7117	NPC129721
Intermediate Similarity	0.7115	NPC469766
Intermediate Similarity	0.7107	NPC470111
Intermediate Similarity	0.7097	NPC73767
Intermediate Similarity	0.7097	NPC104483
Intermediate Similarity	0.7093	NPC164228
Intermediate Similarity	0.7089	NPC86288
Intermediate Similarity	0.7078	NPC84911
Intermediate Similarity	0.7073	NPC56765
Intermediate Similarity	0.7073	NPC41257
Intermediate Similarity	0.7063	NPC81561
Intermediate Similarity	0.7037	NPC200214
Intermediate Similarity	0.7037	NPC325903
Intermediate Similarity	0.7019	NPC53947
Intermediate Similarity	0.7015	NPC83987
Intermediate Similarity	0.7014	NPC54102
Intermediate Similarity	0.7014	NPC162689
Intermediate Similarity	0.7013	NPC29886
Intermediate Similarity	0.7013	NPC96102
Intermediate Similarity	0.7013	NPC261195
Intermediate Similarity	0.7	NPC201380
Intermediate Similarity	0.7	NPC179787
Remote Similarity	0.6993	NPC148140
Remote Similarity	0.6987	NPC110126
Remote Similarity	0.6977	NPC248454
Remote Similarity	0.6974	NPC324611
Remote Similarity	0.6968	NPC471312
Remote Similarity	0.6968	NPC105127
Remote Similarity	0.6964	NPC98187
Remote Similarity	0.6959	NPC122718
Remote Similarity	0.6957	NPC321911
Remote Similarity	0.6957	NPC231655
Remote Similarity	0.6951	NPC51054
Remote Similarity	0.6943	NPC2949
Remote Similarity	0.6937	NPC63545
Remote Similarity	0.6937	NPC288838
Remote Similarity	0.6928	NPC215584
Remote Similarity	0.6928	NPC44773
Remote Similarity	0.6905	NPC477975
Remote Similarity	0.6894	NPC469811
Remote Similarity	0.6875	NPC314372
Remote Similarity	0.6875	NPC476566
Remote Similarity	0.6867	NPC206819
Remote Similarity	0.6867	NPC318065
Remote Similarity	0.6859	NPC65408
Remote Similarity	0.6855	NPC190296
Remote Similarity	0.6845	NPC478182
Remote Similarity	0.6835	NPC279081
Remote Similarity	0.6829	NPC138842
Remote Similarity	0.6818	NPC163055
Remote Similarity	0.6816	NPC255909
Remote Similarity	0.681	NPC33421
Remote Similarity	0.681	NPC24678
Remote Similarity	0.681	NPC105818
Remote Similarity	0.6807	NPC216643
Remote Similarity	0.6803	NPC215519
Remote Similarity	0.6792	NPC476454
Remote Similarity	0.6774	NPC469308
Remote Similarity	0.6753	NPC82295
Remote Similarity	0.675	NPC320863
Remote Similarity	0.6747	NPC476464
Remote Similarity	0.6746	NPC317105
Remote Similarity	0.6746	NPC90723
Remote Similarity	0.6744	NPC201634
Remote Similarity	0.6737	NPC66699
Remote Similarity	0.6731	NPC198988
Remote Similarity	0.673	NPC59084
Remote Similarity	0.673	NPC230002
Remote Similarity	0.6728	NPC143872
Remote Similarity	0.6727	NPC73952
Remote Similarity	0.6727	NPC161108
Remote Similarity	0.6727	NPC469763
Remote Similarity	0.6727	NPC259644
Remote Similarity	0.6727	NPC469786
Remote Similarity	0.6727	NPC25008
Remote Similarity	0.6727	NPC469760
Remote Similarity	0.6727	NPC469765
Remote Similarity	0.6722	NPC103119
Remote Similarity	0.6711	NPC212125
Remote Similarity	0.6708	NPC471323
Remote Similarity	0.6707	NPC167635
Remote Similarity	0.6707	NPC236711
Remote Similarity	0.6707	NPC193740
Remote Similarity	0.6688	NPC325252
Remote Similarity	0.6687	NPC88121
Remote Similarity	0.6687	NPC70922
Remote Similarity	0.6687	NPC80597
Remote Similarity	0.6687	NPC75540
Remote Similarity	0.6687	NPC473868
Remote Similarity	0.6687	NPC211572
Remote Similarity	0.6687	NPC212376
Remote Similarity	0.6687	NPC63157
Remote Similarity	0.6686	NPC470203
Remote Similarity	0.6686	NPC124542
Remote Similarity	0.6686	NPC59779
Remote Similarity	0.6686	NPC116961
Remote Similarity	0.6686	NPC471177
Remote Similarity	0.6684	NPC175916
Remote Similarity	0.6667	NPC88097
Remote Similarity	0.6667	NPC469525
Remote Similarity	0.6667	NPC477591
Remote Similarity	0.6667	NPC92796
Remote Similarity	0.6667	NPC159856
Remote Similarity	0.6667	NPC293487
Remote Similarity	0.6667	NPC135141
Remote Similarity	0.6649	NPC272483
Remote Similarity	0.6632	NPC124636
Remote Similarity	0.6629	NPC280852
Remote Similarity	0.6628	NPC201700
Remote Similarity	0.6627	NPC122141
Remote Similarity	0.6627	NPC470204
Remote Similarity	0.6608	NPC471178
Remote Similarity	0.6598	NPC193370
Remote Similarity	0.659	NPC194411
Remote Similarity	0.6588	NPC225018
Remote Similarity	0.6585	NPC21605
Remote Similarity	0.6581	NPC22079
Remote Similarity	0.6581	NPC315320
Remote Similarity	0.657	NPC478183
Remote Similarity	0.6568	NPC80681
Remote Similarity	0.6568	NPC474791
Remote Similarity	0.6558	NPC287895
Remote Similarity	0.6554	NPC248462
Remote Similarity	0.655	NPC97367
Remote Similarity	0.655	NPC478184
Remote Similarity	0.6548	NPC469785
Remote Similarity	0.6538	NPC475450
Remote Similarity	0.6532	NPC70949
Remote Similarity	0.6532	NPC63751
Remote Similarity	0.6529	NPC81229
Remote Similarity	0.6529	NPC255229
Remote Similarity	0.6527	NPC141926
Remote Similarity	0.6514	NPC477976
Remote Similarity	0.6509	NPC469762
Remote Similarity	0.6497	NPC151939

Drug Structure

NPD4510 OpenBabel08211705262D 26 28 0 0 1 0 0 0 0 0999 V2000 -2.2981 1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8531 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 0.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.1512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 1.4779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 1.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8362 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 0.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6153 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 2.0657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 1.6153 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 1.8652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 21 1 0 0 0 0 14 23 2 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 3 0 0 0 20 24 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002423
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.14
ALogP	0.3651
MLogP	3.33
XLogP	6.164
HDA	2
HBD	0
Rotatable Bonds	7
TPSA	89.35
RO5 Violation	1