NPASS drugs

Drug Information

Drug ID:	NPD4705
Drug Name:
Molecular Formula:	C21H29N3O2S
Canonical SMILES:	COCC[C@@H]1CN(CCN1C[C@@H](CS)N)C(=O)c1cccc2c1cccc2
Standard InCHI:	InChI=1S/C21H29N3O2S/c1-26-12-9-18-14-24(11-10-23(18)13-17(22)15-27)21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-8,17-18,27H,9-15,22H2,1H3/t17-,18+/m0/s1
Standard InCHIKey:	GKTZPBPAMFCBNI-ZWKOTPCHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4705

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	107
0.1-0.2	934
0.2-0.3	5241
0.3-0.4	11305
0.4-0.5	10951
0.5-0.6	2205
0.6-0.7	142
0.7-0.8	5
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	0.7483	NPC126458
Intermediate Similarity	0.7308	NPC473418
Intermediate Similarity	0.7254	NPC79698
Intermediate Similarity	0.7176	NPC167336
Intermediate Similarity	0.7075	NPC473962
Remote Similarity	0.6968	NPC313850
Remote Similarity	0.694	NPC55529
Remote Similarity	0.6853	NPC314192
Remote Similarity	0.6783	NPC27833
Remote Similarity	0.6783	NPC302169
Remote Similarity	0.6744	NPC329430
Remote Similarity	0.6712	NPC285394
Remote Similarity	0.6641	NPC470926
Remote Similarity	0.66	NPC179224
Remote Similarity	0.6589	NPC473661
Remote Similarity	0.6567	NPC239854
Remote Similarity	0.6566	NPC73644
Remote Similarity	0.6536	NPC316104
Remote Similarity	0.6536	NPC266425
Remote Similarity	0.6536	NPC474473
Remote Similarity	0.6536	NPC162417
Remote Similarity	0.6507	NPC71684
Remote Similarity	0.6489	NPC256452
Remote Similarity	0.6471	NPC471651
Remote Similarity	0.6434	NPC473573
Remote Similarity	0.6424	NPC111428
Remote Similarity	0.6414	NPC220698
Remote Similarity	0.6412	NPC474974
Remote Similarity	0.6412	NPC279527
Remote Similarity	0.6412	NPC291070
Remote Similarity	0.6412	NPC246757
Remote Similarity	0.6412	NPC71140
Remote Similarity	0.6412	NPC214960
Remote Similarity	0.6391	NPC138293
Remote Similarity	0.6391	NPC113056
Remote Similarity	0.6384	NPC470205
Remote Similarity	0.6376	NPC192533
Remote Similarity	0.637	NPC226143
Remote Similarity	0.6364	NPC246904
Remote Similarity	0.6357	NPC158854
Remote Similarity	0.6347	NPC222029
Remote Similarity	0.6328	NPC305602
Remote Similarity	0.6328	NPC17497
Remote Similarity	0.6296	NPC105717
Remote Similarity	0.6294	NPC189116
Remote Similarity	0.6291	NPC136453
Remote Similarity	0.6291	NPC322433
Remote Similarity	0.6289	NPC471164
Remote Similarity	0.6268	NPC181390
Remote Similarity	0.6259	NPC45033
Remote Similarity	0.6259	NPC473498
Remote Similarity	0.625	NPC239990
Remote Similarity	0.625	NPC89923
Remote Similarity	0.625	NPC105114
Remote Similarity	0.625	NPC152850
Remote Similarity	0.625	NPC71933
Remote Similarity	0.6243	NPC472118
Remote Similarity	0.6242	NPC268534
Remote Similarity	0.6242	NPC66936
Remote Similarity	0.6242	NPC26285
Remote Similarity	0.6235	NPC176983
Remote Similarity	0.6233	NPC470545
Remote Similarity	0.6231	NPC325709
Remote Similarity	0.6222	NPC49994
Remote Similarity	0.6213	NPC276085
Remote Similarity	0.6196	NPC246412
Remote Similarity	0.6194	NPC257390
Remote Similarity	0.6193	NPC475427
Remote Similarity	0.619	NPC470546
Remote Similarity	0.619	NPC471649
Remote Similarity	0.619	NPC84317
Remote Similarity	0.6188	NPC470301
Remote Similarity	0.6184	NPC119326
Remote Similarity	0.6182	NPC473329
Remote Similarity	0.618	NPC222524
Remote Similarity	0.6176	NPC309531
Remote Similarity	0.6176	NPC472102
Remote Similarity	0.6174	NPC257490
Remote Similarity	0.6164	NPC239357
Remote Similarity	0.6164	NPC470544
Remote Similarity	0.6159	NPC22746
Remote Similarity	0.6159	NPC222466
Remote Similarity	0.6145	NPC286551
Remote Similarity	0.6138	NPC33742
Remote Similarity	0.6138	NPC113099
Remote Similarity	0.6136	NPC103346
Remote Similarity	0.6133	NPC169485
Remote Similarity	0.6133	NPC213126
Remote Similarity	0.6133	NPC317474
Remote Similarity	0.6133	NPC84281
Remote Similarity	0.6133	NPC133003
Remote Similarity	0.6133	NPC291027
Remote Similarity	0.6129	NPC157311
Remote Similarity	0.6125	NPC130251
Remote Similarity	0.6124	NPC475094
Remote Similarity	0.6124	NPC258046
Remote Similarity	0.6118	NPC154478
Remote Similarity	0.6118	NPC101719
Remote Similarity	0.6111	NPC471680
Remote Similarity	0.6108	NPC117032
Remote Similarity	0.6107	NPC418308
Remote Similarity	0.6104	NPC473322
Remote Similarity	0.6101	NPC132636
Remote Similarity	0.6098	NPC189908
Remote Similarity	0.6095	NPC29285
Remote Similarity	0.6093	NPC175726
Remote Similarity	0.6093	NPC474082
Remote Similarity	0.609	NPC44805
Remote Similarity	0.609	NPC8761
Remote Similarity	0.6087	NPC468984
Remote Similarity	0.6081	NPC228515
Remote Similarity	0.608	NPC177261
Remote Similarity	0.6071	NPC476198
Remote Similarity	0.6069	NPC35850
Remote Similarity	0.6069	NPC276949
Remote Similarity	0.6067	NPC475915
Remote Similarity	0.6062	NPC469560
Remote Similarity	0.6062	NPC83214
Remote Similarity	0.6061	NPC277277
Remote Similarity	0.6061	NPC13470
Remote Similarity	0.6059	NPC113946
Remote Similarity	0.6054	NPC285926
Remote Similarity	0.6054	NPC315276
Remote Similarity	0.6054	NPC14672
Remote Similarity	0.6047	NPC286871
Remote Similarity	0.6045	NPC289883
Remote Similarity	0.604	NPC291962
Remote Similarity	0.604	NPC177684
Remote Similarity	0.6038	NPC478140
Remote Similarity	0.6029	NPC239185
Remote Similarity	0.6026	NPC255447
Remote Similarity	0.6023	NPC471527
Remote Similarity	0.6022	NPC470317
Remote Similarity	0.6016	NPC119677
Remote Similarity	0.6016	NPC104070
Remote Similarity	0.6	NPC473541
Remote Similarity	0.6	NPC112373
Remote Similarity	0.6	NPC161956
Remote Similarity	0.6	NPC472880
Remote Similarity	0.6	NPC260233
Remote Similarity	0.6	NPC258531
Remote Similarity	0.6	NPC279385
Remote Similarity	0.6	NPC40488
Remote Similarity	0.6	NPC200964
Remote Similarity	0.6	NPC281104
Remote Similarity	0.6	NPC179605
Remote Similarity	0.6	NPC316582
Remote Similarity	0.5989	NPC96901
Remote Similarity	0.5988	NPC248117
Remote Similarity	0.5988	NPC161069
Remote Similarity	0.5987	NPC194857
Remote Similarity	0.5987	NPC32858
Remote Similarity	0.5986	NPC101139
Remote Similarity	0.5986	NPC203732
Remote Similarity	0.5985	NPC134882
Remote Similarity	0.5976	NPC119669
Remote Similarity	0.5975	NPC273907
Remote Similarity	0.5975	NPC293377
Remote Similarity	0.5975	NPC474855
Remote Similarity	0.5975	NPC79465
Remote Similarity	0.5975	NPC151706
Remote Similarity	0.5975	NPC474811
Remote Similarity	0.5975	NPC90194
Remote Similarity	0.5975	NPC76785
Remote Similarity	0.5975	NPC49577
Remote Similarity	0.5975	NPC9687
Remote Similarity	0.5975	NPC474787
Remote Similarity	0.5975	NPC475318
Remote Similarity	0.5975	NPC260045
Remote Similarity	0.5975	NPC476102
Remote Similarity	0.5975	NPC300299
Remote Similarity	0.5975	NPC118099
Remote Similarity	0.5975	NPC475598
Remote Similarity	0.5972	NPC319579
Remote Similarity	0.597	NPC59677
Remote Similarity	0.597	NPC155232
Remote Similarity	0.597	NPC153885
Remote Similarity	0.5969	NPC169016
Remote Similarity	0.5965	NPC104345
Remote Similarity	0.5965	NPC61013
Remote Similarity	0.5962	NPC200589
Remote Similarity	0.5962	NPC472245
Remote Similarity	0.596	NPC103292
Remote Similarity	0.5959	NPC57051
Remote Similarity	0.5956	NPC219573
Remote Similarity	0.5956	NPC185208
Remote Similarity	0.5954	NPC282339
Remote Similarity	0.5954	NPC99632
Remote Similarity	0.5954	NPC472121
Remote Similarity	0.5954	NPC472120
Remote Similarity	0.5954	NPC472101
Remote Similarity	0.5952	NPC122590
Remote Similarity	0.5952	NPC473341
Remote Similarity	0.5951	NPC475128
Remote Similarity	0.5946	NPC477259
Remote Similarity	0.5946	NPC169387
Remote Similarity	0.5943	NPC182131
Remote Similarity	0.594	NPC19256
Remote Similarity	0.5934	NPC99723
Remote Similarity	0.5931	NPC475013

Drug Structure

NPD4705 OpenBabel08211705272D 30 32 0 0 1 0 0 0 0 0999 V2000 -2.5981 -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 -2.5000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -5.1962 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 -6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 17 13 1 6 0 0 0 17 22 1 0 0 0 0 18 9 1 1 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004001
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44332320
ChEBI
CAS Number

Drug Properties

Molecular Weight	387.20
ALogP	-1.2315
MLogP	3.11
XLogP	4.255
HDA	5
HBD	1
Rotatable Bonds	11
TPSA	97.6
RO5 Violation	0