NPASS drugs

Drug Information

Drug ID:	NPD6086
Drug Name:	Azd9056
Molecular Formula:	C24H35ClN2O2
Canonical SMILES:	OCCCNCCCc1ccc(c(c1)C(=NCC12CC3CC(C2)CC(C1)C3)O)Cl
Standard InCHI:	InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)
Standard InCHIKey:	HSQAARMBHJCUOK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6086

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	131
0.1-0.2	936
0.2-0.3	3968
0.3-0.4	10882
0.4-0.5	12620
0.5-0.6	2239
0.6-0.7	109
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	0.7266	NPC109151
Intermediate Similarity	0.7192	NPC132847
Intermediate Similarity	0.7162	NPC316906
Intermediate Similarity	0.7071	NPC273830
Intermediate Similarity	0.7023	NPC211551
Remote Similarity	0.6875	NPC33168
Remote Similarity	0.6815	NPC292758
Remote Similarity	0.6815	NPC65855
Remote Similarity	0.6742	NPC471310
Remote Similarity	0.6693	NPC265521
Remote Similarity	0.6667	NPC327226
Remote Similarity	0.6642	NPC474559
Remote Similarity	0.6603	NPC473922
Remote Similarity	0.6567	NPC226778
Remote Similarity	0.6567	NPC147000
Remote Similarity	0.6567	NPC150254
Remote Similarity	0.6567	NPC304761
Remote Similarity	0.6564	NPC93343
Remote Similarity	0.6558	NPC153007
Remote Similarity	0.6556	NPC3202
Remote Similarity	0.651	NPC40488
Remote Similarity	0.6481	NPC275839
Remote Similarity	0.6466	NPC469457
Remote Similarity	0.6462	NPC215351
Remote Similarity	0.6462	NPC20142
Remote Similarity	0.6447	NPC149379
Remote Similarity	0.6443	NPC199738
Remote Similarity	0.6443	NPC210950
Remote Similarity	0.6415	NPC475578
Remote Similarity	0.6415	NPC328824
Remote Similarity	0.6415	NPC44649
Remote Similarity	0.6406	NPC172128
Remote Similarity	0.637	NPC19856
Remote Similarity	0.6369	NPC168861
Remote Similarity	0.6358	NPC271808
Remote Similarity	0.6346	NPC214988
Remote Similarity	0.6345	NPC283760
Remote Similarity	0.634	NPC313663
Remote Similarity	0.6338	NPC471318
Remote Similarity	0.6316	NPC226096
Remote Similarity	0.6316	NPC290515
Remote Similarity	0.6316	NPC303611
Remote Similarity	0.6316	NPC164514
Remote Similarity	0.6316	NPC108606
Remote Similarity	0.6309	NPC474479
Remote Similarity	0.6309	NPC4974
Remote Similarity	0.6299	NPC198747
Remote Similarity	0.6286	NPC313981
Remote Similarity	0.6286	NPC474149
Remote Similarity	0.6275	NPC476687
Remote Similarity	0.6275	NPC476689
Remote Similarity	0.6275	NPC476685
Remote Similarity	0.6268	NPC474544
Remote Similarity	0.6268	NPC1986
Remote Similarity	0.6259	NPC153690
Remote Similarity	0.6259	NPC77294
Remote Similarity	0.6235	NPC476757
Remote Similarity	0.6222	NPC214200
Remote Similarity	0.6222	NPC228400
Remote Similarity	0.6218	NPC478140
Remote Similarity	0.6212	NPC58674
Remote Similarity	0.6204	NPC113326
Remote Similarity	0.6204	NPC88267
Remote Similarity	0.6204	NPC194390
Remote Similarity	0.6204	NPC224610
Remote Similarity	0.6194	NPC267237
Remote Similarity	0.6187	NPC27252
Remote Similarity	0.6187	NPC472979
Remote Similarity	0.6181	NPC213
Remote Similarity	0.6181	NPC10286
Remote Similarity	0.6165	NPC3371
Remote Similarity	0.6159	NPC243601
Remote Similarity	0.6149	NPC71684
Remote Similarity	0.6143	NPC96224
Remote Similarity	0.6143	NPC24101
Remote Similarity	0.6143	NPC64642
Remote Similarity	0.6143	NPC149455
Remote Similarity	0.6143	NPC472982
Remote Similarity	0.6138	NPC82963
Remote Similarity	0.6133	NPC473938
Remote Similarity	0.6133	NPC285394
Remote Similarity	0.6133	NPC307020
Remote Similarity	0.6127	NPC476749
Remote Similarity	0.6122	NPC43275
Remote Similarity	0.6119	NPC311242
Remote Similarity	0.6111	NPC146703
Remote Similarity	0.6099	NPC258056
Remote Similarity	0.6096	NPC38458
Remote Similarity	0.6096	NPC137096
Remote Similarity	0.6096	NPC311737
Remote Similarity	0.6093	NPC472414
Remote Similarity	0.6078	NPC17374
Remote Similarity	0.6071	NPC217801
Remote Similarity	0.6071	NPC472980
Remote Similarity	0.6071	NPC142297
Remote Similarity	0.6069	NPC101139
Remote Similarity	0.6069	NPC317254
Remote Similarity	0.6067	NPC472415
Remote Similarity	0.6066	NPC51047
Remote Similarity	0.6065	NPC326966
Remote Similarity	0.6058	NPC318154
Remote Similarity	0.6053	NPC29477
Remote Similarity	0.6049	NPC472103
Remote Similarity	0.6045	NPC25565
Remote Similarity	0.6039	NPC124802
Remote Similarity	0.6014	NPC471188
Remote Similarity	0.6012	NPC209463
Remote Similarity	0.6	NPC231705
Remote Similarity	0.6	NPC259665
Remote Similarity	0.6	NPC126859
Remote Similarity	0.6	NPC118202
Remote Similarity	0.6	NPC89769
Remote Similarity	0.6	NPC475439
Remote Similarity	0.6	NPC473501
Remote Similarity	0.5986	NPC290566
Remote Similarity	0.5986	NPC145638
Remote Similarity	0.5986	NPC24777
Remote Similarity	0.5977	NPC208280
Remote Similarity	0.5974	NPC477839
Remote Similarity	0.5974	NPC71271
Remote Similarity	0.5973	NPC190663
Remote Similarity	0.5973	NPC326232
Remote Similarity	0.597	NPC303045
Remote Similarity	0.597	NPC161972
Remote Similarity	0.5969	NPC203076
Remote Similarity	0.5962	NPC42423
Remote Similarity	0.596	NPC35996
Remote Similarity	0.5954	NPC199567
Remote Similarity	0.5948	NPC278097
Remote Similarity	0.5946	NPC320656
Remote Similarity	0.5946	NPC314992
Remote Similarity	0.5946	NPC470728
Remote Similarity	0.5944	NPC319579
Remote Similarity	0.5939	NPC254798
Remote Similarity	0.5939	NPC2672
Remote Similarity	0.5935	NPC325651
Remote Similarity	0.5931	NPC91452
Remote Similarity	0.593	NPC22014
Remote Similarity	0.593	NPC476750
Remote Similarity	0.5924	NPC97870
Remote Similarity	0.5924	NPC247018
Remote Similarity	0.5924	NPC307123
Remote Similarity	0.5918	NPC2265
Remote Similarity	0.5918	NPC472862
Remote Similarity	0.5915	NPC311658
Remote Similarity	0.5909	NPC159178
Remote Similarity	0.5909	NPC209764
Remote Similarity	0.5909	NPC78041
Remote Similarity	0.5909	NPC141139
Remote Similarity	0.5909	NPC121872
Remote Similarity	0.5909	NPC471307
Remote Similarity	0.5909	NPC74936
Remote Similarity	0.5906	NPC235460
Remote Similarity	0.5901	NPC150712
Remote Similarity	0.5897	NPC183722
Remote Similarity	0.5894	NPC160493
Remote Similarity	0.5894	NPC474862
Remote Similarity	0.5887	NPC191215
Remote Similarity	0.5887	NPC327481
Remote Similarity	0.5887	NPC274089
Remote Similarity	0.5886	NPC313352
Remote Similarity	0.5886	NPC90693
Remote Similarity	0.5886	NPC474473
Remote Similarity	0.5886	NPC64897
Remote Similarity	0.5882	NPC95733
Remote Similarity	0.5882	NPC62101
Remote Similarity	0.5878	NPC12429
Remote Similarity	0.5871	NPC66177
Remote Similarity	0.5871	NPC469666
Remote Similarity	0.5871	NPC268763
Remote Similarity	0.5871	NPC472413
Remote Similarity	0.5871	NPC8305
Remote Similarity	0.5871	NPC295478
Remote Similarity	0.5871	NPC116057
Remote Similarity	0.5867	NPC321133
Remote Similarity	0.5866	NPC293472
Remote Similarity	0.5865	NPC220596
Remote Similarity	0.5865	NPC226438
Remote Similarity	0.5862	NPC474584
Remote Similarity	0.5862	NPC228425
Remote Similarity	0.5858	NPC476268
Remote Similarity	0.5856	NPC192270
Remote Similarity	0.5852	NPC151030
Remote Similarity	0.5852	NPC269383
Remote Similarity	0.585	NPC244403
Remote Similarity	0.5845	NPC37584
Remote Similarity	0.5844	NPC477937
Remote Similarity	0.5843	NPC245974
Remote Similarity	0.5843	NPC476751
Remote Similarity	0.5843	NPC227778
Remote Similarity	0.5833	NPC470877
Remote Similarity	0.5833	NPC323007
Remote Similarity	0.5829	NPC328649
Remote Similarity	0.5828	NPC326241
Remote Similarity	0.5823	NPC208757
Remote Similarity	0.5821	NPC128645
Remote Similarity	0.5818	NPC119569
Remote Similarity	0.5814	NPC304538
Remote Similarity	0.5813	NPC64205
Remote Similarity	0.5811	NPC242764

Drug Structure

NPD6086 OpenBabel08211708292D 32 35 0 0 1 0 0 0 0 0999 V2000 2.4250 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8501 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4668 -2.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 -1.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -1.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -0.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4227 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 -0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7879 -1.3097 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.4609 -1.7580 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1681 -1.4653 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -0.9334 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 -0.8083 -1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 -0.0850 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8083 0.4667 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -2.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 -2.3335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2751 -2.3335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 -0.9334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -1.4001 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7418 -1.5251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 17 1 0 0 0 0 5 22 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 28 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 24 1 0 0 0 0 14 19 1 0 0 0 0 14 24 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 24 1 0 0 0 0 16 27 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 2 3 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10161381
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.24
ALogP	-1.0467
MLogP	3.55
XLogP	5.9
HDA	4
HBD	3
Rotatable Bonds	13
TPSA	64.85
RO5 Violation	1