NPASS drugs

Drug Information

Drug ID:	NPD7017
Drug Name:
Molecular Formula:	C28H30FN3OS
Canonical SMILES:	Fc1ccc(cc1)N1CCN(CC1)CCCC(=NC1c2ccccc2SCc2c1cccc2)O
Standard InCHI:	InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)
Standard InCHIKey:	WFNRNNUZFPVBSM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7017

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	270
0.1-0.2	2651
0.2-0.3	11434
0.3-0.4	11516
0.4-0.5	3553
0.5-0.6	1411
0.6-0.7	53
0.7-0.8	2
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	0.7181	NPC473417
Intermediate Similarity	0.7063	NPC321617
Remote Similarity	0.6757	NPC475915
Remote Similarity	0.6715	NPC291610
Remote Similarity	0.6711	NPC476950
Remote Similarity	0.6599	NPC192209
Remote Similarity	0.6438	NPC296163
Remote Similarity	0.6433	NPC53044
Remote Similarity	0.641	NPC9856
Remote Similarity	0.6376	NPC313449
Remote Similarity	0.6374	NPC104345
Remote Similarity	0.6358	NPC243162
Remote Similarity	0.6352	NPC184437
Remote Similarity	0.6346	NPC328590
Remote Similarity	0.6327	NPC187036
Remote Similarity	0.6281	NPC471741
Remote Similarity	0.625	NPC313352
Remote Similarity	0.6225	NPC264580
Remote Similarity	0.6207	NPC302790
Remote Similarity	0.6185	NPC469897
Remote Similarity	0.6178	NPC478079
Remote Similarity	0.6176	NPC470926
Remote Similarity	0.6154	NPC328877
Remote Similarity	0.6142	NPC175916
Remote Similarity	0.6138	NPC434
Remote Similarity	0.6138	NPC79618
Remote Similarity	0.6133	NPC288232
Remote Similarity	0.6124	NPC317430
Remote Similarity	0.6114	NPC255229
Remote Similarity	0.6114	NPC81229
Remote Similarity	0.6111	NPC66699
Remote Similarity	0.6108	NPC20144
Remote Similarity	0.6098	NPC314102
Remote Similarity	0.6098	NPC251722
Remote Similarity	0.6095	NPC254798
Remote Similarity	0.6089	NPC91895
Remote Similarity	0.6074	NPC325599
Remote Similarity	0.6071	NPC116519
Remote Similarity	0.607	NPC193370
Remote Similarity	0.6059	NPC109787
Remote Similarity	0.6038	NPC278451
Remote Similarity	0.6036	NPC469735
Remote Similarity	0.6036	NPC264589
Remote Similarity	0.6034	NPC477156
Remote Similarity	0.6034	NPC477157
Remote Similarity	0.6024	NPC186284
Remote Similarity	0.6024	NPC22082
Remote Similarity	0.6024	NPC88097
Remote Similarity	0.6022	NPC472294
Remote Similarity	0.6022	NPC472123
Remote Similarity	0.602	NPC124636
Remote Similarity	0.6014	NPC239854
Remote Similarity	0.6013	NPC252794
Remote Similarity	0.6	NPC469740
Remote Similarity	0.6	NPC314431
Remote Similarity	0.5989	NPC189812
Remote Similarity	0.5989	NPC329688
Remote Similarity	0.5988	NPC40070
Remote Similarity	0.5988	NPC206592
Remote Similarity	0.5978	NPC98187
Remote Similarity	0.5978	NPC133261
Remote Similarity	0.5975	NPC476140
Remote Similarity	0.5974	NPC162689
Remote Similarity	0.5974	NPC54102
Remote Similarity	0.596	NPC205652
Remote Similarity	0.5956	NPC472122
Remote Similarity	0.5956	NPC24594
Remote Similarity	0.5956	NPC121903
Remote Similarity	0.5955	NPC476118
Remote Similarity	0.5954	NPC216713
Remote Similarity	0.5952	NPC63157
Remote Similarity	0.5952	NPC473868
Remote Similarity	0.5952	NPC478040
Remote Similarity	0.5943	NPC94167
Remote Similarity	0.5943	NPC172937
Remote Similarity	0.5941	NPC472100
Remote Similarity	0.5929	NPC329430
Remote Similarity	0.5928	NPC104483
Remote Similarity	0.5924	NPC326575
Remote Similarity	0.5917	NPC477977
Remote Similarity	0.5909	NPC129721
Remote Similarity	0.5899	NPC194881
Remote Similarity	0.5896	NPC66936
Remote Similarity	0.5896	NPC33421
Remote Similarity	0.589	NPC324611
Remote Similarity	0.589	NPC256893
Remote Similarity	0.5882	NPC470824
Remote Similarity	0.5882	NPC147957
Remote Similarity	0.5882	NPC313673
Remote Similarity	0.5879	NPC198988
Remote Similarity	0.5876	NPC6436
Remote Similarity	0.5876	NPC474791
Remote Similarity	0.5876	NPC474880
Remote Similarity	0.5876	NPC475990
Remote Similarity	0.5876	NPC221786
Remote Similarity	0.5872	NPC21605
Remote Similarity	0.5871	NPC226143
Remote Similarity	0.587	NPC78154
Remote Similarity	0.587	NPC203754
Remote Similarity	0.587	NPC471743
Remote Similarity	0.587	NPC150048
Remote Similarity	0.5868	NPC130251
Remote Similarity	0.5868	NPC169433
Remote Similarity	0.5862	NPC178681
Remote Similarity	0.5862	NPC470233
Remote Similarity	0.586	NPC472105
Remote Similarity	0.586	NPC187827
Remote Similarity	0.5857	NPC471309
Remote Similarity	0.5855	NPC470550
Remote Similarity	0.5849	NPC122718
Remote Similarity	0.5848	NPC470440
Remote Similarity	0.5848	NPC469525
Remote Similarity	0.5846	NPC272483
Remote Similarity	0.5845	NPC311242
Remote Similarity	0.5843	NPC229173
Remote Similarity	0.5843	NPC68650
Remote Similarity	0.5843	NPC325252
Remote Similarity	0.5839	NPC471313
Remote Similarity	0.5839	NPC471311
Remote Similarity	0.5839	NPC150863
Remote Similarity	0.5838	NPC248454
Remote Similarity	0.5838	NPC288445
Remote Similarity	0.5833	NPC470301
Remote Similarity	0.5833	NPC317564
Remote Similarity	0.5829	NPC113626
Remote Similarity	0.5828	NPC282398
Remote Similarity	0.5828	NPC476685
Remote Similarity	0.5828	NPC476689
Remote Similarity	0.5828	NPC476687
Remote Similarity	0.5824	NPC194411
Remote Similarity	0.5824	NPC472103
Remote Similarity	0.5824	NPC320863
Remote Similarity	0.5824	NPC311330
Remote Similarity	0.5823	NPC328683
Remote Similarity	0.5823	NPC283130
Remote Similarity	0.582	NPC49051
Remote Similarity	0.5818	NPC300299
Remote Similarity	0.5814	NPC13470
Remote Similarity	0.5814	NPC212799
Remote Similarity	0.5812	NPC255909
Remote Similarity	0.581	NPC476231
Remote Similarity	0.581	NPC478185
Remote Similarity	0.5808	NPC469308
Remote Similarity	0.5806	NPC81561
Remote Similarity	0.5805	NPC148592
Remote Similarity	0.5805	NPC154602
Remote Similarity	0.5798	NPC472110
Remote Similarity	0.5798	NPC472109
Remote Similarity	0.5798	NPC472108
Remote Similarity	0.5798	NPC139291
Remote Similarity	0.5798	NPC19679
Remote Similarity	0.5796	NPC314192
Remote Similarity	0.5795	NPC476297
Remote Similarity	0.5789	NPC478077
Remote Similarity	0.578	NPC477974
Remote Similarity	0.578	NPC470111
Remote Similarity	0.5778	NPC469541
Remote Similarity	0.5778	NPC21174
Remote Similarity	0.5778	NPC478182
Remote Similarity	0.5778	NPC271797
Remote Similarity	0.5775	NPC15840
Remote Similarity	0.5772	NPC164802
Remote Similarity	0.5769	NPC63751
Remote Similarity	0.5769	NPC143603
Remote Similarity	0.5769	NPC149014
Remote Similarity	0.5769	NPC91958
Remote Similarity	0.5765	NPC88121
Remote Similarity	0.5763	NPC51054
Remote Similarity	0.5763	NPC315257
Remote Similarity	0.5761	NPC477185
Remote Similarity	0.5761	NPC477976
Remote Similarity	0.5756	NPC478039
Remote Similarity	0.5754	NPC474058
Remote Similarity	0.5753	NPC477187
Remote Similarity	0.5747	NPC37548
Remote Similarity	0.5746	NPC2165
Remote Similarity	0.5746	NPC195507
Remote Similarity	0.5745	NPC476483
Remote Similarity	0.5742	NPC148140
Remote Similarity	0.574	NPC468984
Remote Similarity	0.574	NPC471574
Remote Similarity	0.5732	NPC69914
Remote Similarity	0.573	NPC275305
Remote Similarity	0.573	NPC37423
Remote Similarity	0.573	NPC222029
Remote Similarity	0.5723	NPC478186
Remote Similarity	0.5722	NPC59779
Remote Similarity	0.5722	NPC124542
Remote Similarity	0.5722	NPC133470
Remote Similarity	0.5722	NPC471177
Remote Similarity	0.5722	NPC289776
Remote Similarity	0.5722	NPC85651
Remote Similarity	0.5722	NPC191863
Remote Similarity	0.5721	NPC173344
Remote Similarity	0.5714	NPC300631
Remote Similarity	0.5714	NPC475763
Remote Similarity	0.5714	NPC163055
Remote Similarity	0.5714	NPC278887
Remote Similarity	0.5714	NPC470205
Remote Similarity	0.5707	NPC355

Drug Structure

NPD7017 OpenBabel08211711352D 35 39 0 0 1 0 0 0 0 0999 V2000 2.6669 2.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.6046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -2.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -2.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 1.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 0.6297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 -2.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3677 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7452 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6734 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 -1.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2093 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6734 1.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9414 0.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3209 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3653 -0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.6623 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.5395 2.3377 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3433 -0.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0754 0.3377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.3377 0.0000 O 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 4.7452 0.8377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 21 2 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 22 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 23 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 22 29 1 0 0 0 0 23 32 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 34 1 0 0 0 0 27 30 2 3 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009135
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	475.21
ALogP	0.669
MLogP	3.88
XLogP	7.17
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	64.37
RO5 Violation	1