NPASS drugs

Drug Information

Drug ID:	NPD5923
Drug Name:	Azd-6703
Molecular Formula:	C24H27N5O2
Canonical SMILES:	CN1CCN(CC1)c1ccc2c(c1)c(=O)n(cn2)c1cc(ccc1C)C(=NC1CC1)O
Standard InCHI:	InChI=1S/C24H27N5O2/c1-16-3-4-17(23(30)26-18-5-6-18)13-22(16)29-15-25-21-8-7-19(14-20(21)24(29)31)28-11-9-27(2)10-12-28/h3-4,7-8,13-15,18H,5-6,9-12H2,1-2H3,(H,26,30)
Standard InCHIKey:	ZMAZXHICVRYLQN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5923

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	266
0.1-0.2	1804
0.2-0.3	8734
0.3-0.4	8355
0.4-0.5	8723
0.5-0.6	2662
0.6-0.7	293
0.7-0.8	50
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8521	NPC471130
Intermediate Similarity	0.8402	NPC88970
Intermediate Similarity	0.8079	NPC471743
Intermediate Similarity	0.7968	NPC470787
Intermediate Similarity	0.7968	NPC472539
Intermediate Similarity	0.7968	NPC472540
Intermediate Similarity	0.7926	NPC472542
Intermediate Similarity	0.7926	NPC472541
Intermediate Similarity	0.7892	NPC471196
Intermediate Similarity	0.7892	NPC471195
Intermediate Similarity	0.7849	NPC92803
Intermediate Similarity	0.7816	NPC27904
Intermediate Similarity	0.7746	NPC84317
Intermediate Similarity	0.7742	NPC18890
Intermediate Similarity	0.768	NPC475607
Intermediate Similarity	0.7637	NPC474081
Intermediate Similarity	0.7624	NPC475594
Intermediate Similarity	0.7596	NPC474041
Intermediate Similarity	0.759	NPC295548
Intermediate Similarity	0.7563	NPC471155
Intermediate Similarity	0.7557	NPC154478
Intermediate Similarity	0.7525	NPC270241
Intermediate Similarity	0.7513	NPC225400
Intermediate Similarity	0.75	NPC475761
Intermediate Similarity	0.7475	NPC472538
Intermediate Similarity	0.7475	NPC470786
Intermediate Similarity	0.743	NPC189116
Intermediate Similarity	0.741	NPC300299
Intermediate Similarity	0.7358	NPC198401
Intermediate Similarity	0.733	NPC471132
Intermediate Similarity	0.7316	NPC473815
Intermediate Similarity	0.7273	NPC475685
Intermediate Similarity	0.7273	NPC117032
Intermediate Similarity	0.7249	NPC471742
Intermediate Similarity	0.7196	NPC243058
Intermediate Similarity	0.7193	NPC2823
Intermediate Similarity	0.7176	NPC83214
Intermediate Similarity	0.7158	NPC182131
Intermediate Similarity	0.7158	NPC203635
Intermediate Similarity	0.7151	NPC470548
Intermediate Similarity	0.7143	NPC138293
Intermediate Similarity	0.7143	NPC254798
Intermediate Similarity	0.7143	NPC113056
Intermediate Similarity	0.7121	NPC106118
Intermediate Similarity	0.7107	NPC471199
Intermediate Similarity	0.7105	NPC470317
Intermediate Similarity	0.7083	NPC90415
Intermediate Similarity	0.7083	NPC150308
Intermediate Similarity	0.7074	NPC219848
Intermediate Similarity	0.7037	NPC256268
Intermediate Similarity	0.7035	NPC207554
Intermediate Similarity	0.7033	NPC248601
Intermediate Similarity	0.7024	NPC207428
Remote Similarity	0.6984	NPC14849
Remote Similarity	0.6966	NPC144691
Remote Similarity	0.6957	NPC6865
Remote Similarity	0.6957	NPC153980
Remote Similarity	0.6952	NPC355
Remote Similarity	0.6927	NPC285192
Remote Similarity	0.6912	NPC471191
Remote Similarity	0.691	NPC300596
Remote Similarity	0.691	NPC237649
Remote Similarity	0.6908	NPC72956
Remote Similarity	0.6893	NPC324445
Remote Similarity	0.6888	NPC313293
Remote Similarity	0.6878	NPC328611
Remote Similarity	0.6862	NPC318183
Remote Similarity	0.6859	NPC147298
Remote Similarity	0.6859	NPC182057
Remote Similarity	0.6859	NPC131450
Remote Similarity	0.6851	NPC295021
Remote Similarity	0.685	NPC316282
Remote Similarity	0.6842	NPC184437
Remote Similarity	0.6825	NPC244425
Remote Similarity	0.6825	NPC15384
Remote Similarity	0.6822	NPC220851
Remote Similarity	0.6811	NPC476231
Remote Similarity	0.6804	NPC21429
Remote Similarity	0.6798	NPC471944
Remote Similarity	0.6796	NPC16249
Remote Similarity	0.6794	NPC471193
Remote Similarity	0.6794	NPC471194
Remote Similarity	0.6777	NPC471192
Remote Similarity	0.6745	NPC471197
Remote Similarity	0.6744	NPC253476
Remote Similarity	0.6724	NPC122553
Remote Similarity	0.672	NPC133470
Remote Similarity	0.672	NPC191863
Remote Similarity	0.672	NPC289776
Remote Similarity	0.6714	NPC471198
Remote Similarity	0.6702	NPC248862
Remote Similarity	0.6697	NPC157931
Remote Similarity	0.6686	NPC315224
Remote Similarity	0.665	NPC474916
Remote Similarity	0.6636	NPC116622
Remote Similarity	0.6631	NPC472117
Remote Similarity	0.6627	NPC257490
Remote Similarity	0.6621	NPC257851
Remote Similarity	0.6618	NPC314648
Remote Similarity	0.661	NPC471574
Remote Similarity	0.661	NPC43477
Remote Similarity	0.6604	NPC471741
Remote Similarity	0.6597	NPC292265
Remote Similarity	0.6596	NPC204867
Remote Similarity	0.6591	NPC471762
Remote Similarity	0.6578	NPC93653
Remote Similarity	0.6555	NPC243850
Remote Similarity	0.6554	NPC472243
Remote Similarity	0.6552	NPC162417
Remote Similarity	0.6552	NPC316104
Remote Similarity	0.6545	NPC472118
Remote Similarity	0.6543	NPC199737
Remote Similarity	0.6536	NPC308197
Remote Similarity	0.6532	NPC476687
Remote Similarity	0.6532	NPC476689
Remote Similarity	0.6532	NPC476685
Remote Similarity	0.6512	NPC226662
Remote Similarity	0.6506	NPC177684
Remote Similarity	0.6506	NPC291962
Remote Similarity	0.65	NPC136002
Remote Similarity	0.6476	NPC314297
Remote Similarity	0.6476	NPC315545
Remote Similarity	0.6474	NPC471124
Remote Similarity	0.6474	NPC314098
Remote Similarity	0.6471	NPC104345
Remote Similarity	0.6467	NPC258531
Remote Similarity	0.6467	NPC161956
Remote Similarity	0.6467	NPC112373
Remote Similarity	0.6448	NPC242000
Remote Similarity	0.6441	NPC66777
Remote Similarity	0.6436	NPC471122
Remote Similarity	0.6435	NPC469727
Remote Similarity	0.6429	NPC313345
Remote Similarity	0.6429	NPC478039
Remote Similarity	0.6429	NPC313796
Remote Similarity	0.6429	NPC314855
Remote Similarity	0.6429	NPC315638
Remote Similarity	0.6425	NPC112336
Remote Similarity	0.6425	NPC22082
Remote Similarity	0.6425	NPC471164
Remote Similarity	0.6425	NPC186284
Remote Similarity	0.6425	NPC474814
Remote Similarity	0.6418	NPC183805
Remote Similarity	0.6416	NPC477549
Remote Similarity	0.6402	NPC322644
Remote Similarity	0.6402	NPC244856
Remote Similarity	0.64	NPC135601
Remote Similarity	0.64	NPC17273
Remote Similarity	0.64	NPC141612
Remote Similarity	0.6396	NPC286994
Remote Similarity	0.6389	NPC177996
Remote Similarity	0.6389	NPC147983
Remote Similarity	0.6389	NPC472241
Remote Similarity	0.6389	NPC322064
Remote Similarity	0.6385	NPC314834
Remote Similarity	0.6382	NPC285923
Remote Similarity	0.6379	NPC231382
Remote Similarity	0.6379	NPC316746
Remote Similarity	0.6369	NPC315051
Remote Similarity	0.6364	NPC270301
Remote Similarity	0.6358	NPC150863
Remote Similarity	0.6354	NPC472115
Remote Similarity	0.6354	NPC278887
Remote Similarity	0.6354	NPC472114
Remote Similarity	0.6354	NPC314287
Remote Similarity	0.635	NPC476341
Remote Similarity	0.635	NPC133003
Remote Similarity	0.6347	NPC220698
Remote Similarity	0.6339	NPC259678
Remote Similarity	0.6337	NPC250476
Remote Similarity	0.6333	NPC316202
Remote Similarity	0.6328	NPC173295
Remote Similarity	0.6324	NPC272458
Remote Similarity	0.6313	NPC39822
Remote Similarity	0.6313	NPC88110
Remote Similarity	0.6308	NPC307640
Remote Similarity	0.6302	NPC472106
Remote Similarity	0.63	NPC470003
Remote Similarity	0.6298	NPC317727
Remote Similarity	0.6296	NPC306644
Remote Similarity	0.6296	NPC236424
Remote Similarity	0.6294	NPC39818
Remote Similarity	0.629	NPC154602
Remote Similarity	0.6284	NPC472242
Remote Similarity	0.6283	NPC472101
Remote Similarity	0.6283	NPC472120
Remote Similarity	0.6283	NPC475983
Remote Similarity	0.6278	NPC242933
Remote Similarity	0.6276	NPC469529
Remote Similarity	0.6273	NPC272174
Remote Similarity	0.6269	NPC41717
Remote Similarity	0.6267	NPC274842
Remote Similarity	0.6263	NPC474815
Remote Similarity	0.6263	NPC475094
Remote Similarity	0.6257	NPC159722
Remote Similarity	0.6256	NPC477998
Remote Similarity	0.625	NPC470579
Remote Similarity	0.625	NPC314659
Remote Similarity	0.6244	NPC84347
Remote Similarity	0.6244	NPC474896

Drug Structure

NPD5923 OpenBabel08211708292D 32 36 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 0.8660 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 2.5981 1.5000 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 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 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 2.5981 -0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 1.7321 1.0000 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 -3.4641 -0.0000 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 0.8660 1.5000 0.0000 N 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 6.0622 -1.5000 0.0000 N 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 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 -2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 27 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 2 3 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 30 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008856
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11373432
ChEBI
CAS Number

Drug Properties

Molecular Weight	417.22
ALogP	-0.672
MLogP	3.33
XLogP	3.252
HDA	7
HBD	1
Rotatable Bonds	7
TPSA	71.74
RO5 Violation	0