NPASS drugs

Drug Information

Drug ID:	NPD5756
Drug Name:	Azd7009
Molecular Formula:	C23H34N4O5
Canonical SMILES:	O[C@@H](CN1CC2OC(C1)CN(C2)CCN=C(OC(C)(C)C)O)COc1ccc(cc1)C#N
Standard InCHI:	InChI=1S/C23H34N4O5/c1-23(2,3)32-22(29)25-8-9-26-12-20-14-27(15-21(13-26)31-20)11-18(28)16-30-19-6-4-17(10-24)5-7-19/h4-7,18,20-21,28H,8-9,11-16H2,1-3H3,(H,25,29)/t18-,20?,21?/m0/s1
Standard InCHIKey:	JRHUUZPSMQIWBQ-PELRDEGISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5756

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	133
0.1-0.2	1030
0.2-0.3	4354
0.3-0.4	9161
0.4-0.5	5134
0.5-0.6	9194
0.6-0.7	1850
0.7-0.8	34
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	0.7568	NPC274732
Intermediate Similarity	0.7534	NPC198798
Intermediate Similarity	0.7517	NPC320242
Intermediate Similarity	0.745	NPC247018
Intermediate Similarity	0.745	NPC307123
Intermediate Similarity	0.745	NPC97870
Intermediate Similarity	0.7338	NPC83289
Intermediate Similarity	0.7338	NPC189724
Intermediate Similarity	0.7338	NPC212850
Intermediate Similarity	0.729	NPC195814
Intermediate Similarity	0.7279	NPC136112
Intermediate Similarity	0.7279	NPC141739
Intermediate Similarity	0.7278	NPC245974
Intermediate Similarity	0.7261	NPC247298
Intermediate Similarity	0.7197	NPC63628
Intermediate Similarity	0.7197	NPC178466
Intermediate Similarity	0.7161	NPC36434
Intermediate Similarity	0.7143	NPC139699
Intermediate Similarity	0.7143	NPC114659
Intermediate Similarity	0.7122	NPC46844
Intermediate Similarity	0.7122	NPC95977
Intermediate Similarity	0.7115	NPC298821
Intermediate Similarity	0.7105	NPC471953
Intermediate Similarity	0.7075	NPC476142
Intermediate Similarity	0.707	NPC123761
Intermediate Similarity	0.7055	NPC198734
Intermediate Similarity	0.7055	NPC469412
Intermediate Similarity	0.7044	NPC97004
Intermediate Similarity	0.7044	NPC161155
Intermediate Similarity	0.7044	NPC136951
Intermediate Similarity	0.7034	NPC256369
Intermediate Similarity	0.7027	NPC255253
Intermediate Similarity	0.7014	NPC323948
Intermediate Similarity	0.7	NPC97282
Remote Similarity	0.6987	NPC318591
Remote Similarity	0.6987	NPC231163
Remote Similarity	0.6986	NPC60589
Remote Similarity	0.6986	NPC263835
Remote Similarity	0.6986	NPC469708
Remote Similarity	0.698	NPC287429
Remote Similarity	0.697	NPC10221
Remote Similarity	0.697	NPC18249
Remote Similarity	0.697	NPC197741
Remote Similarity	0.697	NPC187028
Remote Similarity	0.697	NPC140915
Remote Similarity	0.697	NPC305700
Remote Similarity	0.6962	NPC204546
Remote Similarity	0.6939	NPC269242
Remote Similarity	0.6939	NPC83279
Remote Similarity	0.6923	NPC254700
Remote Similarity	0.6918	NPC163036
Remote Similarity	0.6914	NPC115144
Remote Similarity	0.6914	NPC277857
Remote Similarity	0.6913	NPC212176
Remote Similarity	0.6903	NPC284855
Remote Similarity	0.6903	NPC282477
Remote Similarity	0.6901	NPC196091
Remote Similarity	0.6894	NPC313414
Remote Similarity	0.6871	NPC321133
Remote Similarity	0.6871	NPC41801
Remote Similarity	0.6867	NPC56635
Remote Similarity	0.6863	NPC295970
Remote Similarity	0.6861	NPC192596
Remote Similarity	0.6857	NPC146530
Remote Similarity	0.6842	NPC186617
Remote Similarity	0.6831	NPC166837
Remote Similarity	0.6815	NPC42793
Remote Similarity	0.6815	NPC469808
Remote Similarity	0.6815	NPC231884
Remote Similarity	0.6815	NPC470236
Remote Similarity	0.6815	NPC167944
Remote Similarity	0.6802	NPC329717
Remote Similarity	0.6802	NPC471568
Remote Similarity	0.6802	NPC473693
Remote Similarity	0.68	NPC211218
Remote Similarity	0.6797	NPC302378
Remote Similarity	0.6788	NPC51633
Remote Similarity	0.6774	NPC9912
Remote Similarity	0.6772	NPC164857
Remote Similarity	0.6772	NPC138350
Remote Similarity	0.6772	NPC3293
Remote Similarity	0.6772	NPC40664
Remote Similarity	0.6772	NPC165482
Remote Similarity	0.6772	NPC197723
Remote Similarity	0.6763	NPC470393
Remote Similarity	0.676	NPC315542
Remote Similarity	0.6759	NPC303370
Remote Similarity	0.6755	NPC62101
Remote Similarity	0.6755	NPC95733
Remote Similarity	0.6753	NPC26653
Remote Similarity	0.6753	NPC270849
Remote Similarity	0.6753	NPC248355
Remote Similarity	0.6752	NPC138365
Remote Similarity	0.6752	NPC187194
Remote Similarity	0.6732	NPC41331
Remote Similarity	0.6732	NPC186898
Remote Similarity	0.6732	NPC291449
Remote Similarity	0.6714	NPC41594
Remote Similarity	0.6712	NPC258992
Remote Similarity	0.6711	NPC152186
Remote Similarity	0.6711	NPC207541
Remote Similarity	0.6711	NPC246133
Remote Similarity	0.6711	NPC182147
Remote Similarity	0.6711	NPC71105
Remote Similarity	0.6711	NPC29477
Remote Similarity	0.6711	NPC470510
Remote Similarity	0.6711	NPC170583
Remote Similarity	0.671	NPC80600
Remote Similarity	0.671	NPC472024
Remote Similarity	0.671	NPC474491
Remote Similarity	0.6709	NPC238243
Remote Similarity	0.6703	NPC149962
Remote Similarity	0.6691	NPC313918
Remote Similarity	0.6691	NPC108875
Remote Similarity	0.6691	NPC38079
Remote Similarity	0.6689	NPC328267
Remote Similarity	0.6688	NPC294166
Remote Similarity	0.6688	NPC115022
Remote Similarity	0.6688	NPC25821
Remote Similarity	0.6688	NPC29650
Remote Similarity	0.6686	NPC218614
Remote Similarity	0.6686	NPC473502
Remote Similarity	0.6684	NPC123859
Remote Similarity	0.6667	NPC144314
Remote Similarity	0.6667	NPC312770
Remote Similarity	0.6667	NPC472923
Remote Similarity	0.6667	NPC160607
Remote Similarity	0.6667	NPC471032
Remote Similarity	0.6667	NPC204848
Remote Similarity	0.6667	NPC156944
Remote Similarity	0.6667	NPC165646
Remote Similarity	0.6667	NPC469383
Remote Similarity	0.6667	NPC470935
Remote Similarity	0.6667	NPC251466
Remote Similarity	0.6667	NPC41473
Remote Similarity	0.6667	NPC14600
Remote Similarity	0.6667	NPC194034
Remote Similarity	0.6667	NPC473378
Remote Similarity	0.6667	NPC49353
Remote Similarity	0.6667	NPC121376
Remote Similarity	0.6667	NPC226712
Remote Similarity	0.6667	NPC115379
Remote Similarity	0.6667	NPC252960
Remote Similarity	0.6667	NPC470392
Remote Similarity	0.6667	NPC473407
Remote Similarity	0.6646	NPC132771
Remote Similarity	0.6646	NPC35731
Remote Similarity	0.6646	NPC471029
Remote Similarity	0.6646	NPC188555
Remote Similarity	0.6646	NPC130496
Remote Similarity	0.6646	NPC476411
Remote Similarity	0.6646	NPC264956
Remote Similarity	0.6645	NPC166040
Remote Similarity	0.6645	NPC300955
Remote Similarity	0.6631	NPC50548
Remote Similarity	0.663	NPC276120
Remote Similarity	0.6625	NPC470413
Remote Similarity	0.6625	NPC262328
Remote Similarity	0.6625	NPC304152
Remote Similarity	0.6625	NPC87777
Remote Similarity	0.6625	NPC138738
Remote Similarity	0.6625	NPC299583
Remote Similarity	0.6624	NPC165686
Remote Similarity	0.6624	NPC26080
Remote Similarity	0.6624	NPC162093
Remote Similarity	0.6624	NPC85799
Remote Similarity	0.6624	NPC303422
Remote Similarity	0.6623	NPC157740
Remote Similarity	0.6623	NPC99798
Remote Similarity	0.6623	NPC473993
Remote Similarity	0.6623	NPC71090
Remote Similarity	0.6623	NPC191302
Remote Similarity	0.6622	NPC101503
Remote Similarity	0.661	NPC2314
Remote Similarity	0.6608	NPC329640
Remote Similarity	0.6607	NPC471073
Remote Similarity	0.6607	NPC270811
Remote Similarity	0.6605	NPC257095
Remote Similarity	0.6605	NPC273932
Remote Similarity	0.6605	NPC89686
Remote Similarity	0.6597	NPC55300
Remote Similarity	0.6591	NPC164608
Remote Similarity	0.6585	NPC9373
Remote Similarity	0.6582	NPC49074
Remote Similarity	0.6582	NPC326027
Remote Similarity	0.6582	NPC469449
Remote Similarity	0.6582	NPC215037
Remote Similarity	0.6581	NPC222572
Remote Similarity	0.6581	NPC246974
Remote Similarity	0.6581	NPC147247
Remote Similarity	0.6581	NPC87224
Remote Similarity	0.6579	NPC307020
Remote Similarity	0.6579	NPC474130
Remote Similarity	0.6579	NPC311357
Remote Similarity	0.6577	NPC43275
Remote Similarity	0.6573	NPC474272
Remote Similarity	0.657	NPC158900
Remote Similarity	0.6564	NPC135349
Remote Similarity	0.6564	NPC326333
Remote Similarity	0.6562	NPC220923

Drug Structure

NPD5756 OpenBabel08211708292D 34 36 0 0 1 0 0 0 0 0999 V2000 1.0818 -6.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9478 -6.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -7.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 -3.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -2.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5319 -1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -1.1605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -0.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.9491 0.0000 C 0 0 1 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 0.5818 -0.2945 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9182 -1.1605 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0818 -4.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -6.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3759 -1.9491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 -4.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 -2.0265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 0.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -3.7586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.4873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4182 -0.2945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -5.4906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 3.4109 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -2.8925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 17 2 0 0 0 0 5 7 2 0 0 0 0 5 17 1 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 10 17 1 0 0 0 0 10 24 3 0 0 0 0 11 27 1 0 0 0 0 12 20 1 0 0 0 0 12 26 1 0 0 0 0 13 21 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 27 1 0 0 0 0 15 21 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 18 11 1 1 0 0 0 18 28 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 31 1 0 0 0 0 22 25 2 3 0 0 0 22 29 1 0 0 0 0 22 32 1 0 0 0 0 23 32 1 0 0 0 0 28 33 1 0 0 0 0 29 34 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	446.25
ALogP	0.5128
MLogP	3
XLogP	1.587
HDA	8
HBD	2
Rotatable Bonds	15
TPSA	110.78
RO5 Violation	0