NPASS drugs

Drug Information

Drug ID:	NPD6041
Drug Name:	APD-916
Molecular Formula:	C24H32N2O3S
Canonical SMILES:	CC1CCCN1CCc1ccc(cc1)c1ccc(cc1)S(=O)(=O)NC1CCOCC1
Standard InCHI:	InChI=1S/C24H32N2O3S/c1-19-3-2-15-26(19)16-12-20-4-6-21(7-5-20)22-8-10-24(11-9-22)30(27,28)25-23-13-17-29-18-14-23/h4-11,19,23,25H,2-3,12-18H2,1H3
Standard InCHIKey:	RRAGUTZCGCIMCD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6041

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	117
0.1-0.2	937
0.2-0.3	5680
0.3-0.4	15080
0.4-0.5	7904
0.5-0.6	1134
0.6-0.7	38
0.7-0.8	0
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
Remote Similarity	0.6842	NPC476440
Remote Similarity	0.6761	NPC32858
Remote Similarity	0.6761	NPC194857
Remote Similarity	0.6585	NPC317400
Remote Similarity	0.6522	NPC231986
Remote Similarity	0.6504	NPC329430
Remote Similarity	0.6489	NPC65855
Remote Similarity	0.6489	NPC292758
Remote Similarity	0.6434	NPC40488
Remote Similarity	0.6393	NPC470926
Remote Similarity	0.6351	NPC478140
Remote Similarity	0.634	NPC313850
Remote Similarity	0.6329	NPC206372
Remote Similarity	0.6329	NPC203424
Remote Similarity	0.6241	NPC24777
Remote Similarity	0.6241	NPC169485
Remote Similarity	0.6241	NPC213126
Remote Similarity	0.6241	NPC291027
Remote Similarity	0.6241	NPC84281
Remote Similarity	0.6241	NPC317474
Remote Similarity	0.6204	NPC101139
Remote Similarity	0.6202	NPC239854
Remote Similarity	0.6183	NPC473418
Remote Similarity	0.6174	NPC290638
Remote Similarity	0.6134	NPC119677
Remote Similarity	0.6124	NPC474582
Remote Similarity	0.6087	NPC35599
Remote Similarity	0.6083	NPC169016
Remote Similarity	0.6083	NPC133162
Remote Similarity	0.6061	NPC167336
Remote Similarity	0.6061	NPC474695
Remote Similarity	0.6056	NPC314192
Remote Similarity	0.6056	NPC71684
Remote Similarity	0.6056	NPC316896
Remote Similarity	0.6032	NPC474974
Remote Similarity	0.6016	NPC311242
Remote Similarity	0.6	NPC276699
Remote Similarity	0.6	NPC158854
Remote Similarity	0.5987	NPC264589
Remote Similarity	0.5959	NPC136453
Remote Similarity	0.5948	NPC139658
Remote Similarity	0.5946	NPC69496
Remote Similarity	0.5944	NPC475915
Remote Similarity	0.5935	NPC60408
Remote Similarity	0.5918	NPC478079
Remote Similarity	0.5918	NPC239990
Remote Similarity	0.5918	NPC71933
Remote Similarity	0.5918	NPC152850
Remote Similarity	0.5918	NPC89923
Remote Similarity	0.5918	NPC105114
Remote Similarity	0.5913	NPC122327
Remote Similarity	0.5913	NPC112609
Remote Similarity	0.5913	NPC113000
Remote Similarity	0.5912	NPC181390
Remote Similarity	0.5899	NPC246904
Remote Similarity	0.589	NPC474847
Remote Similarity	0.5878	NPC316797
Remote Similarity	0.5878	NPC469457
Remote Similarity	0.5874	NPC476990
Remote Similarity	0.5865	NPC88267
Remote Similarity	0.5865	NPC113326
Remote Similarity	0.5865	NPC194390
Remote Similarity	0.5865	NPC224610
Remote Similarity	0.5865	NPC304761
Remote Similarity	0.5865	NPC226778
Remote Similarity	0.5865	NPC150254
Remote Similarity	0.5865	NPC147000
Remote Similarity	0.5859	NPC58674
Remote Similarity	0.5857	NPC473573
Remote Similarity	0.5854	NPC258046
Remote Similarity	0.585	NPC65310
Remote Similarity	0.5839	NPC319579
Remote Similarity	0.5839	NPC286551
Remote Similarity	0.5833	NPC202521
Remote Similarity	0.5828	NPC245836
Remote Similarity	0.5828	NPC233910
Remote Similarity	0.5827	NPC473661
Remote Similarity	0.5822	NPC307020
Remote Similarity	0.5822	NPC285394
Remote Similarity	0.5816	NPC470544
Remote Similarity	0.5814	NPC25565
Remote Similarity	0.5812	NPC302129
Remote Similarity	0.58	NPC157311
Remote Similarity	0.58	NPC126458
Remote Similarity	0.5797	NPC269340
Remote Similarity	0.5796	NPC322878
Remote Similarity	0.5793	NPC26285
Remote Similarity	0.5793	NPC252878
Remote Similarity	0.5789	NPC141050
Remote Similarity	0.5775	NPC254088
Remote Similarity	0.5775	NPC470545
Remote Similarity	0.5774	NPC314725
Remote Similarity	0.5774	NPC313375
Remote Similarity	0.5772	NPC473322
Remote Similarity	0.5769	NPC472258
Remote Similarity	0.5769	NPC473501
Remote Similarity	0.5769	NPC475439
Remote Similarity	0.5769	NPC161069
Remote Similarity	0.5763	NPC325662
Remote Similarity	0.5763	NPC98269
Remote Similarity	0.5762	NPC8761
Remote Similarity	0.5762	NPC44805
Remote Similarity	0.5759	NPC472103
Remote Similarity	0.5759	NPC311330
Remote Similarity	0.5758	NPC214200
Remote Similarity	0.5758	NPC228400
Remote Similarity	0.5753	NPC46427
Remote Similarity	0.5753	NPC35996
Remote Similarity	0.5753	NPC6975
Remote Similarity	0.5752	NPC79465
Remote Similarity	0.5752	NPC293377
Remote Similarity	0.5752	NPC474787
Remote Similarity	0.5752	NPC49577
Remote Similarity	0.5752	NPC151706
Remote Similarity	0.5752	NPC474855
Remote Similarity	0.5752	NPC474811
Remote Similarity	0.5752	NPC476102
Remote Similarity	0.5752	NPC260045
Remote Similarity	0.5752	NPC475598
Remote Similarity	0.5752	NPC76785
Remote Similarity	0.5752	NPC273907
Remote Similarity	0.5752	NPC9687
Remote Similarity	0.5752	NPC118099
Remote Similarity	0.5752	NPC90194
Remote Similarity	0.5752	NPC475318
Remote Similarity	0.5748	NPC245259
Remote Similarity	0.5741	NPC475763
Remote Similarity	0.5738	NPC474088
Remote Similarity	0.5738	NPC104070
Remote Similarity	0.5736	NPC161972
Remote Similarity	0.5736	NPC303045
Remote Similarity	0.5734	NPC264580
Remote Similarity	0.5734	NPC470546
Remote Similarity	0.5725	NPC322598
Remote Similarity	0.5725	NPC226096
Remote Similarity	0.5725	NPC108606
Remote Similarity	0.5725	NPC164514
Remote Similarity	0.5725	NPC290515
Remote Similarity	0.5725	NPC303611
Remote Similarity	0.5724	NPC118419
Remote Similarity	0.5714	NPC95075
Remote Similarity	0.5714	NPC291610
Remote Similarity	0.5714	NPC253883
Remote Similarity	0.5714	NPC90844
Remote Similarity	0.5714	NPC327226
Remote Similarity	0.5705	NPC243162
Remote Similarity	0.5704	NPC67043
Remote Similarity	0.5704	NPC211551
Remote Similarity	0.5696	NPC209509
Remote Similarity	0.5695	NPC255447
Remote Similarity	0.5692	NPC471319
Remote Similarity	0.5692	NPC471320
Remote Similarity	0.5685	NPC109151
Remote Similarity	0.5674	NPC33742
Remote Similarity	0.5669	NPC172128
Remote Similarity	0.5667	NPC111428
Remote Similarity	0.5667	NPC328590
Remote Similarity	0.5663	NPC469897
Remote Similarity	0.5662	NPC473498
Remote Similarity	0.5662	NPC327481
Remote Similarity	0.5658	NPC246913
Remote Similarity	0.5655	NPC45777
Remote Similarity	0.5655	NPC477061
Remote Similarity	0.5655	NPC200964
Remote Similarity	0.5655	NPC302169
Remote Similarity	0.5652	NPC229235
Remote Similarity	0.5646	NPC474082
Remote Similarity	0.5646	NPC175726
Remote Similarity	0.5645	NPC475710
Remote Similarity	0.5644	NPC219162
Remote Similarity	0.5643	NPC474584
Remote Similarity	0.5638	NPC477937
Remote Similarity	0.5638	NPC119326
Remote Similarity	0.5634	NPC197470
Remote Similarity	0.5634	NPC218710
Remote Similarity	0.5629	NPC200589
Remote Similarity	0.5629	NPC300315
Remote Similarity	0.5629	NPC471527
Remote Similarity	0.5625	NPC475578
Remote Similarity	0.5625	NPC314992
Remote Similarity	0.5625	NPC138775
Remote Similarity	0.5625	NPC116519
Remote Similarity	0.5625	NPC226438
Remote Similarity	0.5621	NPC313663
Remote Similarity	0.5616	NPC273830
Remote Similarity	0.5615	NPC108339
Remote Similarity	0.5614	NPC208280
Remote Similarity	0.5613	NPC471264
Remote Similarity	0.5613	NPC11147
Remote Similarity	0.5613	NPC471265
Remote Similarity	0.5608	NPC328267
Remote Similarity	0.5605	NPC263493
Remote Similarity	0.5605	NPC269398
Remote Similarity	0.5603	NPC35850
Remote Similarity	0.5603	NPC476048
Remote Similarity	0.5603	NPC276949
Remote Similarity	0.56	NPC203076

Drug Structure

NPD6041 OpenBabel08211708292D 31 34 0 0 1 0 0 0 0 0999 V2000 -8.7788 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -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 -9.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.8660 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0878 -0.0570 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -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 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 22 2 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 24 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 26 1 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 29 1 0 0 0 0 19 26 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 24 30 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 27 30 2 0 0 0 0 28 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010078
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.21
ALogP	-1.9769
MLogP	3.44
XLogP	5.719
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	67.02
RO5 Violation	1