NPASS drugs

Drug Information

Drug ID:	NPD5708
Drug Name:
Molecular Formula:	C23H31NO4S
Canonical SMILES:	CCCC[C@@]1(CC)N[C@H](c2ccccc2)c2c(S(=O)(=O)C1)cc(c(c2)OC)OC
Standard InCHI:	InChI=1S/C23H31NO4S/c1-5-7-13-23(6-2)16-29(25,26)21-15-20(28-4)19(27-3)14-18(21)22(24-23)17-11-9-8-10-12-17/h8-12,14-15,22,24H,5-7,13,16H2,1-4H3/t22-,23-/m1/s1
Standard InCHIKey:	CKFWDLFFXXVSBJ-DHIUTWEWSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5708

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	286
0.1-0.2	1880
0.2-0.3	10223
0.3-0.4	3187
0.4-0.5	10187
0.5-0.6	4358
0.6-0.7	648
0.7-0.8	121
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	0.7679	NPC207824
Intermediate Similarity	0.7679	NPC60538
Intermediate Similarity	0.7654	NPC253429
Intermediate Similarity	0.7622	NPC474915
Intermediate Similarity	0.7622	NPC328750
Intermediate Similarity	0.7622	NPC213206
Intermediate Similarity	0.7622	NPC188163
Intermediate Similarity	0.7588	NPC76213
Intermediate Similarity	0.7588	NPC277669
Intermediate Similarity	0.7561	NPC314682
Intermediate Similarity	0.7543	NPC94292
Intermediate Similarity	0.7532	NPC172403
Intermediate Similarity	0.7457	NPC187022
Intermediate Similarity	0.7457	NPC80129
Intermediate Similarity	0.7442	NPC203424
Intermediate Similarity	0.7442	NPC206372
Intermediate Similarity	0.7425	NPC136860
Intermediate Similarity	0.7425	NPC128019
Intermediate Similarity	0.7425	NPC476567
Intermediate Similarity	0.7414	NPC203784
Intermediate Similarity	0.7414	NPC126519
Intermediate Similarity	0.7414	NPC170503
Intermediate Similarity	0.7407	NPC160692
Intermediate Similarity	0.7399	NPC477564
Intermediate Similarity	0.7399	NPC2295
Intermediate Similarity	0.7353	NPC210437
Intermediate Similarity	0.7353	NPC476144
Intermediate Similarity	0.7353	NPC16107
Intermediate Similarity	0.7353	NPC106295
Intermediate Similarity	0.7353	NPC51957
Intermediate Similarity	0.7348	NPC177023
Intermediate Similarity	0.7337	NPC185838
Intermediate Similarity	0.7325	NPC298486
Intermediate Similarity	0.7317	NPC11147
Intermediate Similarity	0.731	NPC475959
Intermediate Similarity	0.731	NPC147390
Intermediate Similarity	0.731	NPC135538
Intermediate Similarity	0.731	NPC24233
Intermediate Similarity	0.731	NPC246587
Intermediate Similarity	0.731	NPC428
Intermediate Similarity	0.731	NPC7467
Intermediate Similarity	0.731	NPC476571
Intermediate Similarity	0.7305	NPC323204
Intermediate Similarity	0.7303	NPC475393
Intermediate Similarity	0.7299	NPC291583
Intermediate Similarity	0.7299	NPC191200
Intermediate Similarity	0.7278	NPC294249
Intermediate Similarity	0.7251	NPC191376
Intermediate Similarity	0.7251	NPC179825
Intermediate Similarity	0.7251	NPC321505
Intermediate Similarity	0.7246	NPC59661
Intermediate Similarity	0.7238	NPC130921
Intermediate Similarity	0.7167	NPC284183
Intermediate Similarity	0.7167	NPC4138
Intermediate Similarity	0.7167	NPC121275
Intermediate Similarity	0.7151	NPC476151
Intermediate Similarity	0.7143	NPC298924
Intermediate Similarity	0.7143	NPC28414
Intermediate Similarity	0.7135	NPC130926
Intermediate Similarity	0.7134	NPC118419
Intermediate Similarity	0.7127	NPC86144
Intermediate Similarity	0.7127	NPC35627
Intermediate Similarity	0.7127	NPC81247
Intermediate Similarity	0.7127	NPC476573
Intermediate Similarity	0.7127	NPC304659
Intermediate Similarity	0.7126	NPC88249
Intermediate Similarity	0.7126	NPC151895
Intermediate Similarity	0.7126	NPC220858
Intermediate Similarity	0.7126	NPC192768
Intermediate Similarity	0.7126	NPC97221
Intermediate Similarity	0.7119	NPC160931
Intermediate Similarity	0.7119	NPC37205
Intermediate Similarity	0.7117	NPC160193
Intermediate Similarity	0.7088	NPC204947
Intermediate Similarity	0.7086	NPC476568
Intermediate Similarity	0.7086	NPC81733
Intermediate Similarity	0.7086	NPC326316
Intermediate Similarity	0.7069	NPC477565
Intermediate Similarity	0.7069	NPC103379
Intermediate Similarity	0.7065	NPC108434
Intermediate Similarity	0.7065	NPC475215
Intermediate Similarity	0.7062	NPC216459
Intermediate Similarity	0.7062	NPC41178
Intermediate Similarity	0.7062	NPC2413
Intermediate Similarity	0.7062	NPC189266
Intermediate Similarity	0.7062	NPC249797
Intermediate Similarity	0.7062	NPC110416
Intermediate Similarity	0.7062	NPC295691
Intermediate Similarity	0.7062	NPC172765
Intermediate Similarity	0.7062	NPC138487
Intermediate Similarity	0.7062	NPC278799
Intermediate Similarity	0.7062	NPC276588
Intermediate Similarity	0.7062	NPC54379
Intermediate Similarity	0.7062	NPC5238
Intermediate Similarity	0.7062	NPC204828
Intermediate Similarity	0.7062	NPC469817
Intermediate Similarity	0.7062	NPC184026
Intermediate Similarity	0.7062	NPC39701
Intermediate Similarity	0.7062	NPC127674
Intermediate Similarity	0.7062	NPC207757
Intermediate Similarity	0.7062	NPC193949
Intermediate Similarity	0.7045	NPC210148
Intermediate Similarity	0.7045	NPC233029
Intermediate Similarity	0.7044	NPC211992
Intermediate Similarity	0.7035	NPC226601
Intermediate Similarity	0.7029	NPC13397
Intermediate Similarity	0.7027	NPC66341
Intermediate Similarity	0.7027	NPC192135
Intermediate Similarity	0.7027	NPC477020
Intermediate Similarity	0.7022	NPC146288
Intermediate Similarity	0.7022	NPC131440
Intermediate Similarity	0.7022	NPC247639
Intermediate Similarity	0.7022	NPC25084
Intermediate Similarity	0.7017	NPC124433
Intermediate Similarity	0.7017	NPC189470
Intermediate Similarity	0.7017	NPC293871
Intermediate Similarity	0.7011	NPC477562
Intermediate Similarity	0.7011	NPC109925
Intermediate Similarity	0.7011	NPC26240
Intermediate Similarity	0.7011	NPC6152
Intermediate Similarity	0.7011	NPC69712
Remote Similarity	0.6983	NPC476572
Remote Similarity	0.6978	NPC2770
Remote Similarity	0.6978	NPC39103
Remote Similarity	0.6971	NPC92541
Remote Similarity	0.6971	NPC219162
Remote Similarity	0.6966	NPC325871
Remote Similarity	0.6966	NPC99659
Remote Similarity	0.6964	NPC42793
Remote Similarity	0.6964	NPC231884
Remote Similarity	0.6964	NPC167944
Remote Similarity	0.6944	NPC257143
Remote Similarity	0.6943	NPC120075
Remote Similarity	0.6941	NPC323123
Remote Similarity	0.6932	NPC274026
Remote Similarity	0.6927	NPC31311
Remote Similarity	0.6927	NPC234392
Remote Similarity	0.6923	NPC193528
Remote Similarity	0.6914	NPC130941
Remote Similarity	0.6914	NPC296858
Remote Similarity	0.6909	NPC262641
Remote Similarity	0.6897	NPC474649
Remote Similarity	0.6897	NPC474652
Remote Similarity	0.6893	NPC476579
Remote Similarity	0.6882	NPC211468
Remote Similarity	0.6882	NPC170170
Remote Similarity	0.6882	NPC219233
Remote Similarity	0.6878	NPC474507
Remote Similarity	0.6878	NPC243454
Remote Similarity	0.6878	NPC475479
Remote Similarity	0.6865	NPC204908
Remote Similarity	0.6865	NPC83198
Remote Similarity	0.6864	NPC416184
Remote Similarity	0.6857	NPC144863
Remote Similarity	0.6857	NPC95075
Remote Similarity	0.6857	NPC253883
Remote Similarity	0.6857	NPC90844
Remote Similarity	0.6854	NPC148898
Remote Similarity	0.6854	NPC133011
Remote Similarity	0.6854	NPC114124
Remote Similarity	0.6854	NPC82285
Remote Similarity	0.6852	NPC217277
Remote Similarity	0.6851	NPC216816
Remote Similarity	0.6851	NPC111485
Remote Similarity	0.6842	NPC239584
Remote Similarity	0.6842	NPC32413
Remote Similarity	0.6842	NPC474506
Remote Similarity	0.6839	NPC69623
Remote Similarity	0.6828	NPC152212
Remote Similarity	0.6825	NPC23219
Remote Similarity	0.6821	NPC474553
Remote Similarity	0.6813	NPC232924
Remote Similarity	0.6813	NPC166014
Remote Similarity	0.6813	NPC306902
Remote Similarity	0.6813	NPC477559
Remote Similarity	0.6813	NPC160298
Remote Similarity	0.6813	NPC27410
Remote Similarity	0.6813	NPC266753
Remote Similarity	0.6796	NPC129603
Remote Similarity	0.6793	NPC276944
Remote Similarity	0.6793	NPC238530
Remote Similarity	0.6793	NPC232514
Remote Similarity	0.6789	NPC470879
Remote Similarity	0.6789	NPC258695
Remote Similarity	0.6789	NPC267408
Remote Similarity	0.6788	NPC291847
Remote Similarity	0.6778	NPC93593
Remote Similarity	0.6778	NPC78733
Remote Similarity	0.6778	NPC244112
Remote Similarity	0.6772	NPC148709
Remote Similarity	0.6772	NPC173416
Remote Similarity	0.6772	NPC112575
Remote Similarity	0.6772	NPC476577
Remote Similarity	0.6771	NPC135772
Remote Similarity	0.6768	NPC318965
Remote Similarity	0.6765	NPC7018
Remote Similarity	0.6765	NPC131204
Remote Similarity	0.6765	NPC301050
Remote Similarity	0.6758	NPC92191
Remote Similarity	0.6758	NPC477080

Drug Structure

NPD5708 OpenBabel08211708292D 30 32 0 0 1 0 0 0 0 0999 V2000 -2.1349 -3.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2334 4.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 4.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -2.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2641 -0.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1996 -1.6017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 2.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5233 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 2.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 0.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 -0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.5605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 3.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 2.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0747 0.9972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7331 -0.6802 0.0000 C 0 0 1 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 -3.0481 -0.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1229 0.7688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 4.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 3.6010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 0.3349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.3653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 27 1 0 0 0 0 4 28 1 0 0 0 0 5 7 1 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 17 1 1 0 0 0 22 24 1 0 0 0 0 23 6 1 1 0 0 0 23 24 1 0 0 0 0 24 30 1 0 0 0 0 25 29 2 0 0 0 0 26 29 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005192
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9823277
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.20
ALogP	-1.7787
MLogP	3.33
XLogP	5.758
HDA	3
HBD	1
Rotatable Bonds	11
TPSA	73.01
RO5 Violation	1