NPASS drugs

Drug Information

Drug ID:	NPD2461
Drug Name:	Azd-7762
Molecular Formula:	C17H19FN4O2S
Canonical SMILES:	OC(=N)Nc1cc(sc1C(=O)N[C@H]1CCCNC1)c1cccc(c1)F
Standard InCHI:	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
Standard InCHIKey:	IAYGCINLNONXHY-LBPRGKRZSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2461

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	320
0.1-0.2	2902
0.2-0.3	11464
0.3-0.4	12100
0.4-0.5	2821
0.5-0.6	1183
0.6-0.7	98
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	0.703	NPC162417
Intermediate Similarity	0.703	NPC316104
Remote Similarity	0.6784	NPC471164
Remote Similarity	0.6667	NPC113056
Remote Similarity	0.6667	NPC138293
Remote Similarity	0.6615	NPC21429
Remote Similarity	0.659	NPC2823
Remote Similarity	0.6575	NPC84317
Remote Similarity	0.6509	NPC207428
Remote Similarity	0.6503	NPC154478
Remote Similarity	0.65	NPC117032
Remote Similarity	0.6495	NPC133003
Remote Similarity	0.6491	NPC300299
Remote Similarity	0.6464	NPC295021
Remote Similarity	0.6463	NPC268534
Remote Similarity	0.6437	NPC207554
Remote Similarity	0.6429	NPC209389
Remote Similarity	0.6424	NPC254698
Remote Similarity	0.6421	NPC328611
Remote Similarity	0.6379	NPC83214
Remote Similarity	0.6378	NPC17273
Remote Similarity	0.6378	NPC141612
Remote Similarity	0.6378	NPC135601
Remote Similarity	0.6355	NPC106118
Remote Similarity	0.6354	NPC14849
Remote Similarity	0.6349	NPC472118
Remote Similarity	0.6348	NPC313850
Remote Similarity	0.6341	NPC179605
Remote Similarity	0.6341	NPC279385
Remote Similarity	0.6324	NPC276085
Remote Similarity	0.6321	NPC182057
Remote Similarity	0.6321	NPC131450
Remote Similarity	0.6321	NPC147298
Remote Similarity	0.6313	NPC324445
Remote Similarity	0.631	NPC322433
Remote Similarity	0.6308	NPC470205
Remote Similarity	0.6303	NPC103292
Remote Similarity	0.6292	NPC470822
Remote Similarity	0.629	NPC309531
Remote Similarity	0.629	NPC472102
Remote Similarity	0.6287	NPC472539
Remote Similarity	0.6287	NPC470787
Remote Similarity	0.6287	NPC472540
Remote Similarity	0.6281	NPC324091
Remote Similarity	0.6256	NPC72956
Remote Similarity	0.6256	NPC472542
Remote Similarity	0.6256	NPC472541
Remote Similarity	0.625	NPC248862
Remote Similarity	0.625	NPC225400
Remote Similarity	0.625	NPC471191
Remote Similarity	0.623	NPC355
Remote Similarity	0.623	NPC292265
Remote Similarity	0.6229	NPC122553
Remote Similarity	0.6226	NPC153980
Remote Similarity	0.6226	NPC6865
Remote Similarity	0.6223	NPC189116
Remote Similarity	0.622	NPC470786
Remote Similarity	0.622	NPC472538
Remote Similarity	0.622	NPC471155
Remote Similarity	0.6209	NPC473329
Remote Similarity	0.6205	NPC88110
Remote Similarity	0.6193	NPC469560
Remote Similarity	0.6193	NPC477003
Remote Similarity	0.619	NPC471130
Remote Similarity	0.619	NPC270241
Remote Similarity	0.6185	NPC130655
Remote Similarity	0.6183	NPC222029
Remote Similarity	0.6182	NPC291962
Remote Similarity	0.6182	NPC177684
Remote Similarity	0.617	NPC88970
Remote Similarity	0.615	NPC471194
Remote Similarity	0.615	NPC471193
Remote Similarity	0.6145	NPC161956
Remote Similarity	0.6145	NPC112373
Remote Similarity	0.6145	NPC258531
Remote Similarity	0.614	NPC471192
Remote Similarity	0.6124	NPC470301
Remote Similarity	0.6111	NPC136002
Remote Similarity	0.6108	NPC257490
Remote Similarity	0.6105	NPC187231
Remote Similarity	0.6105	NPC472245
Remote Similarity	0.6105	NPC473417
Remote Similarity	0.6098	NPC471199
Remote Similarity	0.6095	NPC192533
Remote Similarity	0.6084	NPC226143
Remote Similarity	0.6082	NPC470548
Remote Similarity	0.6073	NPC214960
Remote Similarity	0.6073	NPC279527
Remote Similarity	0.6071	NPC39818
Remote Similarity	0.6071	NPC475094
Remote Similarity	0.6067	NPC130251
Remote Similarity	0.6066	NPC237649
Remote Similarity	0.6066	NPC300596
Remote Similarity	0.6038	NPC285192
Remote Similarity	0.6031	NPC161861
Remote Similarity	0.6031	NPC242269
Remote Similarity	0.6012	NPC194562
Remote Similarity	0.6	NPC472241
Remote Similarity	0.6	NPC294693
Remote Similarity	0.6	NPC317701
Remote Similarity	0.5979	NPC318183
Remote Similarity	0.5979	NPC36495
Remote Similarity	0.5978	NPC321617
Remote Similarity	0.5978	NPC315051
Remote Similarity	0.5972	NPC471741
Remote Similarity	0.5971	NPC79356
Remote Similarity	0.5971	NPC102592
Remote Similarity	0.5969	NPC475607
Remote Similarity	0.5969	NPC328270
Remote Similarity	0.5969	NPC471743
Remote Similarity	0.5969	NPC151635
Remote Similarity	0.5966	NPC253476
Remote Similarity	0.5961	NPC471195
Remote Similarity	0.5961	NPC471196
Remote Similarity	0.5961	NPC128582
Remote Similarity	0.5954	NPC150863
Remote Similarity	0.5949	NPC177261
Remote Similarity	0.5947	NPC68650
Remote Similarity	0.5944	NPC43477
Remote Similarity	0.5944	NPC471574
Remote Similarity	0.5943	NPC40364
Remote Similarity	0.5943	NPC32858
Remote Similarity	0.5943	NPC194857
Remote Similarity	0.5939	NPC474081
Remote Similarity	0.5936	NPC248601
Remote Similarity	0.5931	NPC476460
Remote Similarity	0.5924	NPC143325
Remote Similarity	0.5924	NPC295548
Remote Similarity	0.592	NPC314431
Remote Similarity	0.592	NPC280807
Remote Similarity	0.5918	NPC475594
Remote Similarity	0.5917	NPC475915
Remote Similarity	0.5914	NPC66936
Remote Similarity	0.5909	NPC475761
Remote Similarity	0.5909	NPC11126
Remote Similarity	0.5909	NPC474041
Remote Similarity	0.5902	NPC472242
Remote Similarity	0.5899	NPC471123
Remote Similarity	0.5892	NPC109787
Remote Similarity	0.5879	NPC91179
Remote Similarity	0.5879	NPC478040
Remote Similarity	0.5872	NPC470343
Remote Similarity	0.5872	NPC472244
Remote Similarity	0.5871	NPC228835
Remote Similarity	0.587	NPC470440
Remote Similarity	0.587	NPC204141
Remote Similarity	0.5867	NPC252572
Remote Similarity	0.5866	NPC287358
Remote Similarity	0.5856	NPC186284
Remote Similarity	0.5856	NPC22082
Remote Similarity	0.5856	NPC301760
Remote Similarity	0.585	NPC191415
Remote Similarity	0.5846	NPC471943
Remote Similarity	0.5842	NPC308931
Remote Similarity	0.5842	NPC61013
Remote Similarity	0.5842	NPC99939
Remote Similarity	0.5833	NPC472101
Remote Similarity	0.5833	NPC472117
Remote Similarity	0.5833	NPC176983
Remote Similarity	0.5833	NPC472120
Remote Similarity	0.583	NPC220851
Remote Similarity	0.5829	NPC477432
Remote Similarity	0.5829	NPC471944
Remote Similarity	0.5829	NPC314223
Remote Similarity	0.5825	NPC182131
Remote Similarity	0.5825	NPC272458
Remote Similarity	0.5821	NPC102755
Remote Similarity	0.5821	NPC470317
Remote Similarity	0.5818	NPC471197
Remote Similarity	0.5814	NPC116555
Remote Similarity	0.5812	NPC193410
Remote Similarity	0.581	NPC477004
Remote Similarity	0.5805	NPC58827
Remote Similarity	0.5805	NPC72473
Remote Similarity	0.5805	NPC307437
Remote Similarity	0.5803	NPC21174
Remote Similarity	0.5803	NPC271797
Remote Similarity	0.5801	NPC472243
Remote Similarity	0.5795	NPC63047
Remote Similarity	0.5795	NPC475248
Remote Similarity	0.5792	NPC471198
Remote Similarity	0.5792	NPC469537
Remote Similarity	0.5789	NPC272483
Remote Similarity	0.5784	NPC17059
Remote Similarity	0.5781	NPC248117
Remote Similarity	0.5779	NPC284775
Remote Similarity	0.5773	NPC472106
Remote Similarity	0.5773	NPC322064
Remote Similarity	0.5773	NPC147983
Remote Similarity	0.5773	NPC177996
Remote Similarity	0.5769	NPC198401
Remote Similarity	0.5769	NPC316202
Remote Similarity	0.5759	NPC104345
Remote Similarity	0.5759	NPC478141
Remote Similarity	0.5759	NPC113946
Remote Similarity	0.5758	NPC469529
Remote Similarity	0.5756	NPC255909
Remote Similarity	0.5756	NPC103119
Remote Similarity	0.5754	NPC173295
Remote Similarity	0.5751	NPC194881

Drug Structure

NPD2461 OpenBabel08211702172D 30 32 0 0 1 0 0 0 0 0999 V2000 -2.7861 -2.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -2.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 -1.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -2.8440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 1 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 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 -3.6530 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7111 2.0193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 3.6666 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 -3.6622 2.3283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.0055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 3.0485 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 3.9756 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 21 1 6 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000480
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11152667
ChEBI
CAS Number

Drug Properties

Molecular Weight	362.12
ALogP	-0.6626
MLogP	2.45
XLogP	3.419
HDA	6
HBD	5
Rotatable Bonds	8
TPSA	125.48
RO5 Violation	0