NPASS drugs

Drug Information

Drug ID:	NPD3449
Drug Name:	AZD-4407
Molecular Formula:	C19H21NO3S2
Canonical SMILES:	C[C@@H]1OCC[C@](C1)(O)c1csc(c1)Sc1ccc2c(c1)CC(=O)N2C
Standard InCHI:	InChI=1S/C19H21NO3S2/c1-12-10-19(22,5-6-23-12)14-9-18(24-11-14)25-15-3-4-16-13(7-15)8-17(21)20(16)2/h3-4,7,9,11-12,22H,5-6,8,10H2,1-2H3/t12-,19+/m0/s1
Standard InCHIKey:	MQLADKMVHOOVET-HXPMCKFVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3449

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	159
0.1-0.2	1095
0.2-0.3	5261
0.3-0.4	10088
0.4-0.5	12186
0.5-0.6	1976
0.6-0.7	124
0.7-0.8	1
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	0.712	NPC129624
Remote Similarity	0.6941	NPC315051
Remote Similarity	0.6923	NPC471124
Remote Similarity	0.6889	NPC471122
Remote Similarity	0.6831	NPC472106
Remote Similarity	0.6813	NPC472117
Remote Similarity	0.6776	NPC313757
Remote Similarity	0.6721	NPC472101
Remote Similarity	0.6721	NPC472120
Remote Similarity	0.6702	NPC470548
Remote Similarity	0.6667	NPC472102
Remote Similarity	0.6667	NPC309531
Remote Similarity	0.6648	NPC470824
Remote Similarity	0.6632	NPC302235
Remote Similarity	0.6629	NPC308197
Remote Similarity	0.6593	NPC29285
Remote Similarity	0.6576	NPC315368
Remote Similarity	0.6557	NPC113946
Remote Similarity	0.6543	NPC469915
Remote Similarity	0.6541	NPC476231
Remote Similarity	0.6541	NPC286871
Remote Similarity	0.6514	NPC470301
Remote Similarity	0.6444	NPC242000
Remote Similarity	0.6436	NPC472114
Remote Similarity	0.6436	NPC472115
Remote Similarity	0.6425	NPC475094
Remote Similarity	0.6412	NPC187231
Remote Similarity	0.6398	NPC143457
Remote Similarity	0.6374	NPC231382
Remote Similarity	0.6364	NPC176983
Remote Similarity	0.6331	NPC250476
Remote Similarity	0.633	NPC328270
Remote Similarity	0.6328	NPC22082
Remote Similarity	0.6328	NPC186284
Remote Similarity	0.6327	NPC477159
Remote Similarity	0.6321	NPC475607
Remote Similarity	0.6308	NPC166169
Remote Similarity	0.6302	NPC96901
Remote Similarity	0.6294	NPC245741
Remote Similarity	0.6289	NPC474081
Remote Similarity	0.6277	NPC85651
Remote Similarity	0.6269	NPC475594
Remote Similarity	0.6263	NPC279527
Remote Similarity	0.6263	NPC322621
Remote Similarity	0.6263	NPC214960
Remote Similarity	0.6256	NPC321211
Remote Similarity	0.6256	NPC475761
Remote Similarity	0.6243	NPC146370
Remote Similarity	0.6231	NPC282092
Remote Similarity	0.623	NPC144691
Remote Similarity	0.6225	NPC472540
Remote Similarity	0.6225	NPC472539
Remote Similarity	0.6225	NPC470787
Remote Similarity	0.6223	NPC320064
Remote Similarity	0.6223	NPC474058
Remote Similarity	0.6221	NPC475609
Remote Similarity	0.6219	NPC105055
Remote Similarity	0.6219	NPC22689
Remote Similarity	0.6218	NPC139085
Remote Similarity	0.6218	NPC214626
Remote Similarity	0.6218	NPC251212
Remote Similarity	0.6209	NPC470491
Remote Similarity	0.6209	NPC212799
Remote Similarity	0.62	NPC473815
Remote Similarity	0.6195	NPC472542
Remote Similarity	0.6195	NPC472541
Remote Similarity	0.6173	NPC474041
Remote Similarity	0.6167	NPC471680
Remote Similarity	0.6158	NPC473004
Remote Similarity	0.6138	NPC201424
Remote Similarity	0.6136	NPC76785
Remote Similarity	0.6136	NPC474811
Remote Similarity	0.6136	NPC79465
Remote Similarity	0.6136	NPC476102
Remote Similarity	0.6136	NPC474787
Remote Similarity	0.6136	NPC90194
Remote Similarity	0.6136	NPC475318
Remote Similarity	0.6136	NPC49577
Remote Similarity	0.6136	NPC151706
Remote Similarity	0.6136	NPC273907
Remote Similarity	0.6136	NPC474855
Remote Similarity	0.6136	NPC475598
Remote Similarity	0.6136	NPC9687
Remote Similarity	0.6136	NPC293377
Remote Similarity	0.6136	NPC118099
Remote Similarity	0.6136	NPC260045
Remote Similarity	0.6134	NPC285622
Remote Similarity	0.6103	NPC13367
Remote Similarity	0.6102	NPC471123
Remote Similarity	0.6098	NPC243626
Remote Similarity	0.6095	NPC75498
Remote Similarity	0.6092	NPC314098
Remote Similarity	0.6089	NPC472243
Remote Similarity	0.6089	NPC204156
Remote Similarity	0.6087	NPC300596
Remote Similarity	0.6087	NPC237649
Remote Similarity	0.6085	NPC36495
Remote Similarity	0.608	NPC161143
Remote Similarity	0.608	NPC253476
Remote Similarity	0.6078	NPC165538
Remote Similarity	0.6071	NPC476441
Remote Similarity	0.6062	NPC33507
Remote Similarity	0.6055	NPC79386
Remote Similarity	0.6051	NPC307640
Remote Similarity	0.6047	NPC65310
Remote Similarity	0.6044	NPC470822
Remote Similarity	0.6041	NPC260075
Remote Similarity	0.6034	NPC469560
Remote Similarity	0.6033	NPC254798
Remote Similarity	0.6033	NPC283783
Remote Similarity	0.6032	NPC211525
Remote Similarity	0.6032	NPC153694
Remote Similarity	0.6031	NPC472118
Remote Similarity	0.6029	NPC475489
Remote Similarity	0.6023	NPC130655
Remote Similarity	0.602	NPC473007
Remote Similarity	0.6019	NPC477179
Remote Similarity	0.6019	NPC106235
Remote Similarity	0.6019	NPC239660
Remote Similarity	0.6019	NPC143325
Remote Similarity	0.601	NPC218594
Remote Similarity	0.601	NPC284706
Remote Similarity	0.601	NPC100863
Remote Similarity	0.601	NPC99043
Remote Similarity	0.6	NPC355
Remote Similarity	0.5991	NPC254850
Remote Similarity	0.5991	NPC477178
Remote Similarity	0.5991	NPC477181
Remote Similarity	0.5991	NPC471741
Remote Similarity	0.5991	NPC477180
Remote Similarity	0.599	NPC291759
Remote Similarity	0.598	NPC11149
Remote Similarity	0.598	NPC122427
Remote Similarity	0.598	NPC45389
Remote Similarity	0.5972	NPC471436
Remote Similarity	0.5971	NPC470485
Remote Similarity	0.5969	NPC476425
Remote Similarity	0.5969	NPC27904
Remote Similarity	0.5969	NPC177261
Remote Similarity	0.5962	NPC470490
Remote Similarity	0.5962	NPC477174
Remote Similarity	0.5962	NPC477173
Remote Similarity	0.5953	NPC145178
Remote Similarity	0.5953	NPC14877
Remote Similarity	0.5953	NPC475350
Remote Similarity	0.5952	NPC67904
Remote Similarity	0.5952	NPC138830
Remote Similarity	0.5947	NPC61013
Remote Similarity	0.5945	NPC251036
Remote Similarity	0.5943	NPC295548
Remote Similarity	0.5942	NPC294693
Remote Similarity	0.5942	NPC230313
Remote Similarity	0.5941	NPC259626
Remote Similarity	0.5941	NPC133591
Remote Similarity	0.5938	NPC253667
Remote Similarity	0.5938	NPC35510
Remote Similarity	0.5936	NPC66936
Remote Similarity	0.5936	NPC154602
Remote Similarity	0.5935	NPC470488
Remote Similarity	0.5934	NPC472241
Remote Similarity	0.5928	NPC278887
Remote Similarity	0.5928	NPC182131
Remote Similarity	0.5919	NPC478141
Remote Similarity	0.5918	NPC471648
Remote Similarity	0.5917	NPC177684
Remote Similarity	0.5917	NPC291962
Remote Similarity	0.5916	NPC97380
Remote Similarity	0.5916	NPC243673
Remote Similarity	0.5916	NPC193410
Remote Similarity	0.5916	NPC310403
Remote Similarity	0.5916	NPC63210
Remote Similarity	0.5916	NPC148468
Remote Similarity	0.5916	NPC263709
Remote Similarity	0.5915	NPC14339
Remote Similarity	0.5912	NPC242933
Remote Similarity	0.5911	NPC262725
Remote Similarity	0.5911	NPC38823
Remote Similarity	0.5911	NPC207033
Remote Similarity	0.5909	NPC471743
Remote Similarity	0.5907	NPC189116
Remote Similarity	0.5907	NPC204867
Remote Similarity	0.5907	NPC471945
Remote Similarity	0.5907	NPC471950
Remote Similarity	0.5907	NPC475259
Remote Similarity	0.5906	NPC213126
Remote Similarity	0.5906	NPC169485
Remote Similarity	0.5906	NPC84281
Remote Similarity	0.5906	NPC291027
Remote Similarity	0.5906	NPC317474
Remote Similarity	0.5902	NPC329961
Remote Similarity	0.5902	NPC5630
Remote Similarity	0.5902	NPC473569
Remote Similarity	0.5902	NPC473008
Remote Similarity	0.59	NPC475685
Remote Similarity	0.59	NPC39822
Remote Similarity	0.59	NPC286994
Remote Similarity	0.5899	NPC184437
Remote Similarity	0.5896	NPC470343
Remote Similarity	0.5896	NPC472244
Remote Similarity	0.5892	NPC189908

Drug Structure

NPD3449 OpenBabel08211703112D 26 29 0 0 1 0 0 0 0 0999 V2000 3.0637 1.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0989 1.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 3.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 3.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 2.8849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 1.8934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2866 2.2518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5116 1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 2.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 2.5227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1208 2.0759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2141 3.8554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 3.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 3.2395 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 -1.7796 -0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 3.0146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 24 1 0 0 0 0 12 1 1 1 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 22 1 6 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016536
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	375.10
ALogP	-0.2357
MLogP	2.89
XLogP	2.822
HDA	4
HBD	1
Rotatable Bonds	6
TPSA	103.31
RO5 Violation	0