NPASS drugs

Drug Information

Drug ID:	NPD6034
Drug Name:	Azd4818
Molecular Formula:	C24H32ClN3O4
Canonical SMILES:	Clc1ccc(cc1)CN1CCC(CC1)NC[C@@](COc1cc(O)ccc1N=C(O)C)(O)C
Standard InCHI:	InChI=1S/C24H32ClN3O4/c1-17(29)27-22-8-7-21(30)13-23(22)32-16-24(2,31)15-26-20-9-11-28(12-10-20)14-18-3-5-19(25)6-4-18/h3-8,13,20,26,30-31H,9-12,14-16H2,1-2H3,(H,27,29)/t24-/m0/s1
Standard InCHIKey:	RKWKLTLIBREDHD-DEOSSOPVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6034

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	260
0.1-0.2	1694
0.2-0.3	9315
0.3-0.4	3635
0.4-0.5	8732
0.5-0.6	6731
0.6-0.7	517
0.7-0.8	6
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	0.7846	NPC314948
Intermediate Similarity	0.7755	NPC478049
Intermediate Similarity	0.7166	NPC306366
Intermediate Similarity	0.7143	NPC204179
Intermediate Similarity	0.7059	NPC70549
Intermediate Similarity	0.7005	NPC112766
Remote Similarity	0.6965	NPC217294
Remote Similarity	0.6944	NPC314113
Remote Similarity	0.694	NPC473769
Remote Similarity	0.6923	NPC214368
Remote Similarity	0.6881	NPC295287
Remote Similarity	0.6831	NPC260601
Remote Similarity	0.6825	NPC315257
Remote Similarity	0.6814	NPC11296
Remote Similarity	0.6814	NPC274661
Remote Similarity	0.6814	NPC48490
Remote Similarity	0.6814	NPC175890
Remote Similarity	0.6814	NPC82457
Remote Similarity	0.6805	NPC313627
Remote Similarity	0.68	NPC98197
Remote Similarity	0.678	NPC191132
Remote Similarity	0.678	NPC60295
Remote Similarity	0.6766	NPC469829
Remote Similarity	0.673	NPC311357
Remote Similarity	0.6721	NPC476462
Remote Similarity	0.6716	NPC469831
Remote Similarity	0.6701	NPC83198
Remote Similarity	0.6701	NPC204908
Remote Similarity	0.6684	NPC57105
Remote Similarity	0.6683	NPC220560
Remote Similarity	0.6667	NPC212850
Remote Similarity	0.6667	NPC232872
Remote Similarity	0.6667	NPC470484
Remote Similarity	0.6667	NPC189724
Remote Similarity	0.6667	NPC83289
Remote Similarity	0.6652	NPC314702
Remote Similarity	0.6651	NPC272706
Remote Similarity	0.6651	NPC234318
Remote Similarity	0.6649	NPC10730
Remote Similarity	0.6649	NPC10875
Remote Similarity	0.6635	NPC256124
Remote Similarity	0.6633	NPC290069
Remote Similarity	0.6632	NPC231862
Remote Similarity	0.6632	NPC235628
Remote Similarity	0.6631	NPC245974
Remote Similarity	0.6622	NPC274268
Remote Similarity	0.6618	NPC318805
Remote Similarity	0.6618	NPC41122
Remote Similarity	0.6613	NPC247298
Remote Similarity	0.66	NPC152680
Remote Similarity	0.66	NPC232386
Remote Similarity	0.66	NPC190783
Remote Similarity	0.6589	NPC473422
Remote Similarity	0.6575	NPC326027
Remote Similarity	0.6569	NPC8836
Remote Similarity	0.6569	NPC290005
Remote Similarity	0.6569	NPC54654
Remote Similarity	0.6569	NPC90998
Remote Similarity	0.6569	NPC328155
Remote Similarity	0.6569	NPC251735
Remote Similarity	0.6569	NPC223690
Remote Similarity	0.6569	NPC217748
Remote Similarity	0.6569	NPC7715
Remote Similarity	0.6569	NPC229373
Remote Similarity	0.6569	NPC15414
Remote Similarity	0.6569	NPC181796
Remote Similarity	0.6569	NPC42663
Remote Similarity	0.6569	NPC258657
Remote Similarity	0.6569	NPC182052
Remote Similarity	0.6569	NPC271013
Remote Similarity	0.6569	NPC279228
Remote Similarity	0.6569	NPC49075
Remote Similarity	0.6569	NPC311973
Remote Similarity	0.6569	NPC104196
Remote Similarity	0.6569	NPC285931
Remote Similarity	0.6569	NPC185639
Remote Similarity	0.6569	NPC222661
Remote Similarity	0.6569	NPC239824
Remote Similarity	0.6569	NPC290582
Remote Similarity	0.6567	NPC316161
Remote Similarity	0.656	NPC326333
Remote Similarity	0.6555	NPC85381
Remote Similarity	0.6552	NPC475479
Remote Similarity	0.6552	NPC243454
Remote Similarity	0.655	NPC168153
Remote Similarity	0.6542	NPC473460
Remote Similarity	0.6537	NPC254441
Remote Similarity	0.6537	NPC274716
Remote Similarity	0.6537	NPC167116
Remote Similarity	0.6524	NPC473874
Remote Similarity	0.652	NPC286119
Remote Similarity	0.652	NPC239584
Remote Similarity	0.6518	NPC329830
Remote Similarity	0.6515	NPC223077
Remote Similarity	0.6515	NPC56887
Remote Similarity	0.6515	NPC193853
Remote Similarity	0.6515	NPC264850
Remote Similarity	0.6515	NPC13916
Remote Similarity	0.6505	NPC469830
Remote Similarity	0.65	NPC313466
Remote Similarity	0.6497	NPC314861
Remote Similarity	0.649	NPC206900
Remote Similarity	0.6488	NPC30779
Remote Similarity	0.6488	NPC313886
Remote Similarity	0.6473	NPC212237
Remote Similarity	0.6473	NPC116465
Remote Similarity	0.6471	NPC474507
Remote Similarity	0.6465	NPC24465
Remote Similarity	0.6465	NPC209377
Remote Similarity	0.6464	NPC274732
Remote Similarity	0.6464	NPC247018
Remote Similarity	0.6464	NPC471953
Remote Similarity	0.6464	NPC307123
Remote Similarity	0.6464	NPC97870
Remote Similarity	0.6462	NPC323662
Remote Similarity	0.6449	NPC472329
Remote Similarity	0.6449	NPC472330
Remote Similarity	0.6442	NPC22115
Remote Similarity	0.6442	NPC275680
Remote Similarity	0.6429	NPC476565
Remote Similarity	0.6425	NPC95426
Remote Similarity	0.6425	NPC16357
Remote Similarity	0.6425	NPC302245
Remote Similarity	0.6421	NPC115144
Remote Similarity	0.6421	NPC277857
Remote Similarity	0.6414	NPC238430
Remote Similarity	0.6411	NPC475411
Remote Similarity	0.6394	NPC139783
Remote Similarity	0.6394	NPC65312
Remote Similarity	0.6392	NPC2295
Remote Similarity	0.6392	NPC477564
Remote Similarity	0.6386	NPC108434
Remote Similarity	0.6386	NPC475215
Remote Similarity	0.6384	NPC315632
Remote Similarity	0.6381	NPC259350
Remote Similarity	0.6381	NPC223236
Remote Similarity	0.638	NPC116178
Remote Similarity	0.6373	NPC76213
Remote Similarity	0.6373	NPC148709
Remote Similarity	0.6373	NPC173416
Remote Similarity	0.6373	NPC476577
Remote Similarity	0.6373	NPC277669
Remote Similarity	0.6368	NPC225381
Remote Similarity	0.6364	NPC179250
Remote Similarity	0.6364	NPC50380
Remote Similarity	0.6364	NPC283207
Remote Similarity	0.6359	NPC195538
Remote Similarity	0.6356	NPC108826
Remote Similarity	0.6354	NPC60538
Remote Similarity	0.6354	NPC207824
Remote Similarity	0.6351	NPC279401
Remote Similarity	0.6351	NPC217903
Remote Similarity	0.6351	NPC328763
Remote Similarity	0.6351	NPC79293
Remote Similarity	0.6351	NPC24260
Remote Similarity	0.635	NPC195392
Remote Similarity	0.635	NPC329717
Remote Similarity	0.6346	NPC249996
Remote Similarity	0.6345	NPC329837
Remote Similarity	0.6344	NPC296898
Remote Similarity	0.6337	NPC109925
Remote Similarity	0.6333	NPC281581
Remote Similarity	0.6329	NPC476202
Remote Similarity	0.6327	NPC37205
Remote Similarity	0.6327	NPC160931
Remote Similarity	0.6321	NPC184161
Remote Similarity	0.6318	NPC168250
Remote Similarity	0.6316	NPC110337
Remote Similarity	0.6313	NPC119649
Remote Similarity	0.6313	NPC235143
Remote Similarity	0.6313	NPC205255
Remote Similarity	0.6313	NPC230956
Remote Similarity	0.6313	NPC271388
Remote Similarity	0.6311	NPC469594
Remote Similarity	0.6311	NPC182853
Remote Similarity	0.6309	NPC96584
Remote Similarity	0.6309	NPC255800
Remote Similarity	0.6308	NPC233926
Remote Similarity	0.6305	NPC473432
Remote Similarity	0.6305	NPC76682
Remote Similarity	0.6305	NPC227060
Remote Similarity	0.6305	NPC317145
Remote Similarity	0.6305	NPC63646
Remote Similarity	0.6305	NPC198498
Remote Similarity	0.6305	NPC10908
Remote Similarity	0.6305	NPC276890
Remote Similarity	0.6305	NPC115284
Remote Similarity	0.6305	NPC317439
Remote Similarity	0.6301	NPC16249
Remote Similarity	0.63	NPC118189
Remote Similarity	0.63	NPC284183
Remote Similarity	0.63	NPC4138
Remote Similarity	0.63	NPC121275
Remote Similarity	0.6298	NPC262725
Remote Similarity	0.6296	NPC178466
Remote Similarity	0.6296	NPC63628
Remote Similarity	0.6295	NPC288349
Remote Similarity	0.6293	NPC201508
Remote Similarity	0.6286	NPC29531
Remote Similarity	0.6281	NPC79402

Drug Structure

NPD6034 OpenBabel08211708292D 36 38 0 0 1 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.5000 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 0.8660 -0.5000 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 -2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 5.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.2321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 2 0 0 0 0 4 6 2 0 0 0 0 4 18 1 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 28 1 0 0 0 0 12 28 1 0 0 0 0 13 21 2 0 0 0 0 13 23 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 24 1 0 0 0 0 16 32 1 0 0 0 0 17 27 2 3 0 0 0 17 29 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 30 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 32 1 0 0 0 0 24 2 1 6 0 0 0 24 31 1 0 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	461.21
ALogP	-1.2231
MLogP	3.22
XLogP	3.348
HDA	5
HBD	4
Rotatable Bonds	15
TPSA	97.55
RO5 Violation	0