NPASS drugs

Drug Information

Drug ID:	NPD7868
Drug Name:
Molecular Formula:	C34H35ClN2O3S
Canonical SMILES:	Clc1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1ccc2c(n1)cccc2)SC(C)(C)C
Standard InCHI:	InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)
Standard InCHIKey:	NZOONKHCNQFYCI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7868

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	334
0.1-0.2	1796
0.2-0.3	9693
0.3-0.4	4907
0.4-0.5	10828
0.5-0.6	2368
0.6-0.7	938
0.7-0.8	26
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	0.7609	NPC472098
Intermediate Similarity	0.7384	NPC472099
Intermediate Similarity	0.73	NPC96321
Intermediate Similarity	0.7273	NPC472111
Intermediate Similarity	0.7265	NPC329631
Intermediate Similarity	0.7224	NPC475720
Intermediate Similarity	0.7224	NPC474192
Intermediate Similarity	0.7216	NPC329982
Intermediate Similarity	0.7188	NPC478080
Intermediate Similarity	0.7167	NPC132642
Intermediate Similarity	0.7149	NPC471304
Intermediate Similarity	0.7114	NPC476999
Intermediate Similarity	0.7112	NPC475774
Intermediate Similarity	0.7097	NPC39370
Intermediate Similarity	0.7092	NPC477066
Intermediate Similarity	0.7089	NPC94157
Intermediate Similarity	0.7085	NPC473186
Intermediate Similarity	0.7071	NPC469928
Intermediate Similarity	0.7063	NPC478081
Intermediate Similarity	0.7063	NPC473540
Intermediate Similarity	0.7056	NPC323198
Intermediate Similarity	0.7052	NPC475816
Intermediate Similarity	0.704	NPC476995
Intermediate Similarity	0.7021	NPC53344
Intermediate Similarity	0.702	NPC17437
Intermediate Similarity	0.7017	NPC264176
Remote Similarity	0.6996	NPC477067
Remote Similarity	0.6996	NPC478082
Remote Similarity	0.6976	NPC475253
Remote Similarity	0.6968	NPC211997
Remote Similarity	0.6966	NPC223427
Remote Similarity	0.6964	NPC311906
Remote Similarity	0.6962	NPC469589
Remote Similarity	0.6949	NPC321428
Remote Similarity	0.6949	NPC193238
Remote Similarity	0.6942	NPC473041
Remote Similarity	0.6926	NPC60621
Remote Similarity	0.6923	NPC134586
Remote Similarity	0.6923	NPC473185
Remote Similarity	0.692	NPC82548
Remote Similarity	0.6917	NPC476287
Remote Similarity	0.6908	NPC300114
Remote Similarity	0.6907	NPC475841
Remote Similarity	0.6907	NPC474145
Remote Similarity	0.6905	NPC15801
Remote Similarity	0.6895	NPC476997
Remote Similarity	0.6894	NPC476098
Remote Similarity	0.6867	NPC476998
Remote Similarity	0.6867	NPC476996
Remote Similarity	0.6864	NPC165349
Remote Similarity	0.6864	NPC47059
Remote Similarity	0.6864	NPC118832
Remote Similarity	0.6864	NPC329708
Remote Similarity	0.6864	NPC264166
Remote Similarity	0.6864	NPC274291
Remote Similarity	0.6862	NPC290689
Remote Similarity	0.686	NPC148183
Remote Similarity	0.686	NPC152768
Remote Similarity	0.6857	NPC280799
Remote Similarity	0.6846	NPC151781
Remote Similarity	0.6846	NPC74562
Remote Similarity	0.6846	NPC316181
Remote Similarity	0.6835	NPC300156
Remote Similarity	0.6827	NPC476994
Remote Similarity	0.6816	NPC128115
Remote Similarity	0.6809	NPC81939
Remote Similarity	0.6803	NPC184408
Remote Similarity	0.6798	NPC66083
Remote Similarity	0.6797	NPC475190
Remote Similarity	0.6792	NPC470020
Remote Similarity	0.6787	NPC157931
Remote Similarity	0.6786	NPC473105
Remote Similarity	0.6783	NPC475666
Remote Similarity	0.678	NPC129897
Remote Similarity	0.6778	NPC470931
Remote Similarity	0.6768	NPC318068
Remote Similarity	0.6767	NPC276517
Remote Similarity	0.6766	NPC329793
Remote Similarity	0.6763	NPC208284
Remote Similarity	0.6761	NPC280272
Remote Similarity	0.6756	NPC168486
Remote Similarity	0.6756	NPC222592
Remote Similarity	0.6752	NPC102008
Remote Similarity	0.6749	NPC16066
Remote Similarity	0.6748	NPC477533
Remote Similarity	0.6745	NPC474183
Remote Similarity	0.6738	NPC251090
Remote Similarity	0.6724	NPC307963
Remote Similarity	0.6723	NPC280714
Remote Similarity	0.6722	NPC5145
Remote Similarity	0.6721	NPC330009
Remote Similarity	0.672	NPC478078
Remote Similarity	0.6708	NPC39500
Remote Similarity	0.6708	NPC478074
Remote Similarity	0.6707	NPC473449
Remote Similarity	0.6707	NPC21638
Remote Similarity	0.6706	NPC474688
Remote Similarity	0.6706	NPC285343
Remote Similarity	0.6706	NPC473183
Remote Similarity	0.6706	NPC177056
Remote Similarity	0.6705	NPC478083
Remote Similarity	0.6696	NPC176127
Remote Similarity	0.6695	NPC176538
Remote Similarity	0.6695	NPC45190
Remote Similarity	0.6693	NPC24802
Remote Similarity	0.6693	NPC475844
Remote Similarity	0.6692	NPC161801
Remote Similarity	0.6691	NPC227824
Remote Similarity	0.6681	NPC194040
Remote Similarity	0.668	NPC49547
Remote Similarity	0.668	NPC24370
Remote Similarity	0.668	NPC208522
Remote Similarity	0.668	NPC41679
Remote Similarity	0.668	NPC470018
Remote Similarity	0.668	NPC319232
Remote Similarity	0.6679	NPC237901
Remote Similarity	0.6679	NPC195788
Remote Similarity	0.6667	NPC303658
Remote Similarity	0.6667	NPC471593
Remote Similarity	0.6667	NPC283152
Remote Similarity	0.6667	NPC295228
Remote Similarity	0.6667	NPC472435
Remote Similarity	0.6654	NPC472436
Remote Similarity	0.6653	NPC285558
Remote Similarity	0.6653	NPC128823
Remote Similarity	0.6653	NPC74969
Remote Similarity	0.6653	NPC74575
Remote Similarity	0.6652	NPC230403
Remote Similarity	0.6641	NPC184680
Remote Similarity	0.664	NPC260434
Remote Similarity	0.664	NPC477531
Remote Similarity	0.664	NPC315062
Remote Similarity	0.664	NPC473179
Remote Similarity	0.6639	NPC287208
Remote Similarity	0.6639	NPC469592
Remote Similarity	0.6639	NPC471080
Remote Similarity	0.6638	NPC92111
Remote Similarity	0.6637	NPC158129
Remote Similarity	0.6627	NPC316411
Remote Similarity	0.6627	NPC33949
Remote Similarity	0.6627	NPC274640
Remote Similarity	0.6627	NPC473184
Remote Similarity	0.6627	NPC252251
Remote Similarity	0.6627	NPC144452
Remote Similarity	0.6627	NPC253580
Remote Similarity	0.6624	NPC213308
Remote Similarity	0.6624	NPC289299
Remote Similarity	0.6624	NPC315491
Remote Similarity	0.6624	NPC45459
Remote Similarity	0.6624	NPC57994
Remote Similarity	0.6624	NPC249040
Remote Similarity	0.6624	NPC11017
Remote Similarity	0.6616	NPC316110
Remote Similarity	0.6616	NPC133609
Remote Similarity	0.6616	NPC56271
Remote Similarity	0.6616	NPC315893
Remote Similarity	0.6616	NPC313587
Remote Similarity	0.6615	NPC470785
Remote Similarity	0.6614	NPC469554
Remote Similarity	0.6611	NPC245816
Remote Similarity	0.6611	NPC476138
Remote Similarity	0.6611	NPC162484
Remote Similarity	0.6606	NPC478011
Remote Similarity	0.6606	NPC471303
Remote Similarity	0.6606	NPC478012
Remote Similarity	0.6601	NPC209174
Remote Similarity	0.66	NPC205372
Remote Similarity	0.6599	NPC131885
Remote Similarity	0.6598	NPC313189
Remote Similarity	0.6598	NPC26679
Remote Similarity	0.6597	NPC470586
Remote Similarity	0.6596	NPC116701
Remote Similarity	0.6595	NPC76748
Remote Similarity	0.6594	NPC320394
Remote Similarity	0.6593	NPC314056
Remote Similarity	0.6592	NPC284685
Remote Similarity	0.659	NPC469734
Remote Similarity	0.6588	NPC323752
Remote Similarity	0.6588	NPC220852
Remote Similarity	0.6587	NPC118559
Remote Similarity	0.6587	NPC124920
Remote Similarity	0.6587	NPC304307
Remote Similarity	0.6587	NPC34580
Remote Similarity	0.6587	NPC470126
Remote Similarity	0.6586	NPC477532
Remote Similarity	0.6584	NPC199667
Remote Similarity	0.6584	NPC269367
Remote Similarity	0.6583	NPC260909
Remote Similarity	0.6583	NPC475070
Remote Similarity	0.6582	NPC476582
Remote Similarity	0.6582	NPC476578
Remote Similarity	0.6582	NPC314176
Remote Similarity	0.6582	NPC4071
Remote Similarity	0.6581	NPC279401
Remote Similarity	0.6581	NPC79293
Remote Similarity	0.658	NPC21425
Remote Similarity	0.6578	NPC312872
Remote Similarity	0.6575	NPC267853
Remote Similarity	0.6574	NPC9482
Remote Similarity	0.6573	NPC213530

Drug Structure

NPD7868 OpenBabel08211712032D 42 46 0 0 0 0 0 0 0 0999 V2000 -1.3112 3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 2.6431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 4.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 2.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2216 -1.7827 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 2.5411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 2.5411 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 23 2 0 0 0 0 9 28 2 0 0 0 0 10 13 1 0 0 0 0 10 22 2 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 13 24 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 26 2 0 0 0 0 18 27 1 0 0 0 0 19 30 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 23 28 1 0 0 0 0 24 35 1 0 0 0 0 25 36 2 0 0 0 0 26 40 1 0 0 0 0 27 29 2 0 0 0 0 27 31 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 41 1 0 0 0 0 32 34 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 41 1 0 0 0 0 39 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000307
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60923
ChEBI
CAS Number

Drug Properties

Molecular Weight	586.21
ALogP	3.2464
MLogP	4.43
XLogP	9.18
HDA	4
HBD	1
Rotatable Bonds	17
TPSA	89.65
RO5 Violation	1