NPASS drugs

Drug Information

Drug ID:	NPD7254
Drug Name:	AZD-2327
Molecular Formula:	C29H35FN4O
Canonical SMILES:	CCN(C(=O)c1ccc(cc1)[C@H](c1cccc(c1)N)N1CCN(CC1)Cc1ccc(cc1)F)CC
Standard InCHI:	InChI=1S/C29H35FN4O/c1-3-33(4-2)29(35)24-12-10-23(11-13-24)28(25-6-5-7-27(31)20-25)34-18-16-32(17-19-34)21-22-8-14-26(30)15-9-22/h5-15,20,28H,3-4,16-19,21,31H2,1-2H3/t28-/m1/s1
Standard InCHIKey:	XGFLMBBZEPJGHY-MUUNZHRXSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7254

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	275
0.1-0.2	1752
0.2-0.3	8864
0.3-0.4	12027
0.4-0.5	6010
0.5-0.6	1699
0.6-0.7	243
0.7-0.8	20
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	0.7552	NPC126458
Intermediate Similarity	0.7447	NPC79698
Intermediate Similarity	0.7397	NPC316104
Intermediate Similarity	0.7397	NPC162417
Intermediate Similarity	0.7391	NPC226143
Intermediate Similarity	0.7234	NPC268534
Intermediate Similarity	0.7163	NPC257490
Intermediate Similarity	0.7143	NPC473962
Intermediate Similarity	0.7121	NPC473418
Intermediate Similarity	0.7105	NPC471164
Intermediate Similarity	0.7092	NPC161956
Intermediate Similarity	0.7092	NPC258531
Intermediate Similarity	0.7092	NPC112373
Intermediate Similarity	0.7089	NPC117032
Intermediate Similarity	0.7042	NPC103292
Intermediate Similarity	0.7034	NPC322433
Intermediate Similarity	0.7024	NPC471743
Intermediate Similarity	0.7021	NPC291962
Intermediate Similarity	0.7021	NPC177684
Intermediate Similarity	0.7019	NPC222029
Remote Similarity	0.6992	NPC167336
Remote Similarity	0.6975	NPC276085
Remote Similarity	0.6972	NPC179605
Remote Similarity	0.6972	NPC279385
Remote Similarity	0.6951	NPC189116
Remote Similarity	0.6928	NPC63047
Remote Similarity	0.6928	NPC475248
Remote Similarity	0.6923	NPC313850
Remote Similarity	0.6918	NPC66936
Remote Similarity	0.6905	NPC242269
Remote Similarity	0.6899	NPC109787
Remote Similarity	0.6897	NPC192533
Remote Similarity	0.6887	NPC300299
Remote Similarity	0.6863	NPC469560
Remote Similarity	0.6852	NPC84317
Remote Similarity	0.6818	NPC130251
Remote Similarity	0.6788	NPC469741
Remote Similarity	0.6779	NPC472245
Remote Similarity	0.6768	NPC154478
Remote Similarity	0.6767	NPC291610
Remote Similarity	0.6765	NPC172170
Remote Similarity	0.6753	NPC83214
Remote Similarity	0.6724	NPC470205
Remote Similarity	0.6724	NPC470317
Remote Similarity	0.6714	NPC57051
Remote Similarity	0.6711	NPC209389
Remote Similarity	0.6705	NPC141612
Remote Similarity	0.6705	NPC135601
Remote Similarity	0.6705	NPC17273
Remote Similarity	0.669	NPC475915
Remote Similarity	0.6689	NPC207428
Remote Similarity	0.6667	NPC2823
Remote Similarity	0.6648	NPC133003
Remote Similarity	0.6647	NPC113056
Remote Similarity	0.6647	NPC138293
Remote Similarity	0.6646	NPC473329
Remote Similarity	0.6644	NPC39818
Remote Similarity	0.6626	NPC295021
Remote Similarity	0.6625	NPC254798
Remote Similarity	0.6623	NPC471123
Remote Similarity	0.6622	NPC472244
Remote Similarity	0.6622	NPC470343
Remote Similarity	0.6621	NPC27833
Remote Similarity	0.662	NPC473573
Remote Similarity	0.6609	NPC286994
Remote Similarity	0.6606	NPC104345
Remote Similarity	0.66	NPC150863
Remote Similarity	0.6599	NPC254698
Remote Similarity	0.6597	NPC220698
Remote Similarity	0.6592	NPC313293
Remote Similarity	0.6591	NPC21429
Remote Similarity	0.6579	NPC53044
Remote Similarity	0.6561	NPC186284
Remote Similarity	0.6561	NPC301760
Remote Similarity	0.6561	NPC22082
Remote Similarity	0.6556	NPC314431
Remote Similarity	0.6556	NPC280807
Remote Similarity	0.655	NPC318183
Remote Similarity	0.6549	NPC246904
Remote Similarity	0.6541	NPC136002
Remote Similarity	0.6491	NPC472118
Remote Similarity	0.649	NPC111428
Remote Similarity	0.6478	NPC469537
Remote Similarity	0.6474	NPC122553
Remote Similarity	0.6471	NPC279527
Remote Similarity	0.6471	NPC214960
Remote Similarity	0.6456	NPC471574
Remote Similarity	0.6449	NPC473498
Remote Similarity	0.6423	NPC38262
Remote Similarity	0.6414	NPC313449
Remote Similarity	0.6409	NPC324091
Remote Similarity	0.6403	NPC55529
Remote Similarity	0.64	NPC14849
Remote Similarity	0.6392	NPC315051
Remote Similarity	0.6392	NPC207554
Remote Similarity	0.6392	NPC472243
Remote Similarity	0.6391	NPC282339
Remote Similarity	0.6391	NPC99632
Remote Similarity	0.6387	NPC474473
Remote Similarity	0.6374	NPC182131
Remote Similarity	0.6364	NPC40364
Remote Similarity	0.6358	NPC292265
Remote Similarity	0.6358	NPC252794
Remote Similarity	0.6352	NPC470301
Remote Similarity	0.6352	NPC316202
Remote Similarity	0.6347	NPC63370
Remote Similarity	0.6347	NPC36836
Remote Similarity	0.6339	NPC272458
Remote Similarity	0.6331	NPC225319
Remote Similarity	0.6331	NPC309531
Remote Similarity	0.6331	NPC472102
Remote Similarity	0.6322	NPC161861
Remote Similarity	0.6316	NPC256452
Remote Similarity	0.6312	NPC472241
Remote Similarity	0.6294	NPC194881
Remote Similarity	0.6286	NPC79618
Remote Similarity	0.6286	NPC434
Remote Similarity	0.6286	NPC328611
Remote Similarity	0.6279	NPC305602
Remote Similarity	0.6279	NPC17497
Remote Similarity	0.6277	NPC239854
Remote Similarity	0.6275	NPC473322
Remote Similarity	0.6271	NPC182057
Remote Similarity	0.6271	NPC131450
Remote Similarity	0.6271	NPC475094
Remote Similarity	0.6271	NPC147298
Remote Similarity	0.6264	NPC355
Remote Similarity	0.6259	NPC264580
Remote Similarity	0.625	NPC119326
Remote Similarity	0.6242	NPC71684
Remote Similarity	0.6241	NPC291070
Remote Similarity	0.6241	NPC246757
Remote Similarity	0.6237	NPC472540
Remote Similarity	0.6237	NPC470787
Remote Similarity	0.6237	NPC472539
Remote Similarity	0.6234	NPC473417
Remote Similarity	0.6234	NPC187231
Remote Similarity	0.623	NPC471196
Remote Similarity	0.623	NPC471195
Remote Similarity	0.6226	NPC319645
Remote Similarity	0.6221	NPC471130
Remote Similarity	0.6213	NPC61013
Remote Similarity	0.6213	NPC113946
Remote Similarity	0.6212	NPC470926
Remote Similarity	0.6209	NPC72473
Remote Similarity	0.6209	NPC478079
Remote Similarity	0.6209	NPC307437
Remote Similarity	0.6209	NPC58827
Remote Similarity	0.6205	NPC154602
Remote Similarity	0.6205	NPC243756
Remote Similarity	0.6203	NPC472542
Remote Similarity	0.6203	NPC472541
Remote Similarity	0.6203	NPC325599
Remote Similarity	0.6199	NPC133470
Remote Similarity	0.6199	NPC176983
Remote Similarity	0.6199	NPC289776
Remote Similarity	0.6199	NPC191863
Remote Similarity	0.6196	NPC472242
Remote Similarity	0.6194	NPC157311
Remote Similarity	0.6194	NPC329430
Remote Similarity	0.6194	NPC255447
Remote Similarity	0.6193	NPC470548
Remote Similarity	0.619	NPC470545
Remote Similarity	0.6184	NPC474926
Remote Similarity	0.6176	NPC193410
Remote Similarity	0.6176	NPC36495
Remote Similarity	0.6176	NPC473003
Remote Similarity	0.6173	NPC314287
Remote Similarity	0.6173	NPC478040
Remote Similarity	0.6173	NPC308197
Remote Similarity	0.6163	NPC21174
Remote Similarity	0.6163	NPC271797
Remote Similarity	0.6159	NPC470440
Remote Similarity	0.6159	NPC478039
Remote Similarity	0.6159	NPC324445
Remote Similarity	0.6154	NPC8761
Remote Similarity	0.6154	NPC29285
Remote Similarity	0.6154	NPC473615
Remote Similarity	0.6154	NPC44805
Remote Similarity	0.6149	NPC470546
Remote Similarity	0.6149	NPC473484
Remote Similarity	0.614	NPC248117
Remote Similarity	0.614	NPC73644
Remote Similarity	0.6138	NPC106118
Remote Similarity	0.6136	NPC96901
Remote Similarity	0.6136	NPC177261
Remote Similarity	0.6133	NPC471742
Remote Similarity	0.6131	NPC478076
Remote Similarity	0.6131	NPC75496
Remote Similarity	0.6129	NPC179224
Remote Similarity	0.6129	NPC194562
Remote Similarity	0.6127	NPC302790
Remote Similarity	0.6127	NPC472106
Remote Similarity	0.6122	NPC470544
Remote Similarity	0.6122	NPC239357
Remote Similarity	0.612	NPC229484
Remote Similarity	0.6118	NPC285394
Remote Similarity	0.6118	NPC477887
Remote Similarity	0.6118	NPC22746
Remote Similarity	0.6118	NPC222466

Drug Structure

NPD7254 OpenBabel08211711362D 37 40 0 0 1 0 0 0 0 0999 V2000 -6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 4.0000 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 5.1962 3.0000 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 -0.8660 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 25 1 0 0 0 0 7 27 2 0 0 0 0 8 14 1 0 0 0 0 8 22 2 0 0 0 0 9 15 2 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 23 2 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 26 2 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 34 1 0 0 0 0 19 34 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 23 1 1 0 0 0 28 34 1 0 0 0 0 29 33 1 0 0 0 0 29 35 2 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010761
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.28
ALogP	-0.1656
MLogP	3.99
XLogP	5.512
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	52.81
RO5 Violation	1