NPASS drugs

Drug Information

Drug ID:	NPD7556
Drug Name:	AZD-9164
Molecular Formula:	C31H32FN2O3
Canonical SMILES:	Cc1ccc(cc1F)O[C@H]1C[N@@+]2(CC[C@H]1CC2)Cc1onc(c1)C(c1ccccc1)(c1ccccc1)O
Standard InCHI:	InChI=1S/C31H32FN2O3/c1-22-12-13-26(18-28(22)32)36-29-21-34(16-14-23(29)15-17-34)20-27-19-30(33-37-27)31(35,24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-13,18-19,23,29,35H,14-17,20-21H2,1H3/q+1/t23-,29-,34+/m0/s1
Standard InCHIKey:	FWXHQLKOXKRYGJ-SZFSNFONSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7556

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	286
0.1-0.2	1272
0.2-0.3	5064
0.3-0.4	7577
0.4-0.5	8074
0.5-0.6	7583
0.6-0.7	1032
0.7-0.8	2
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	0.7253	NPC329631
Intermediate Similarity	0.7072	NPC478075
Remote Similarity	0.6991	NPC264176
Remote Similarity	0.6937	NPC317572
Remote Similarity	0.69	NPC470002
Remote Similarity	0.69	NPC470001
Remote Similarity	0.6875	NPC472286
Remote Similarity	0.6875	NPC472287
Remote Similarity	0.6858	NPC471561
Remote Similarity	0.6858	NPC469589
Remote Similarity	0.6846	NPC474183
Remote Similarity	0.6828	NPC476651
Remote Similarity	0.682	NPC28510
Remote Similarity	0.6809	NPC473449
Remote Similarity	0.6805	NPC470022
Remote Similarity	0.6798	NPC471532
Remote Similarity	0.6784	NPC227824
Remote Similarity	0.6781	NPC469439
Remote Similarity	0.6777	NPC470785
Remote Similarity	0.6777	NPC470784
Remote Similarity	0.6776	NPC208522
Remote Similarity	0.677	NPC198160
Remote Similarity	0.6763	NPC473187
Remote Similarity	0.6758	NPC203972
Remote Similarity	0.6751	NPC478078
Remote Similarity	0.674	NPC470931
Remote Similarity	0.6736	NPC477587
Remote Similarity	0.6736	NPC477589
Remote Similarity	0.6736	NPC184680
Remote Similarity	0.6732	NPC328928
Remote Similarity	0.6721	NPC161801
Remote Similarity	0.6707	NPC67401
Remote Similarity	0.6696	NPC116178
Remote Similarity	0.6696	NPC472098
Remote Similarity	0.6694	NPC63971
Remote Similarity	0.6694	NPC91868
Remote Similarity	0.6681	NPC14339
Remote Similarity	0.6681	NPC471531
Remote Similarity	0.668	NPC477585
Remote Similarity	0.668	NPC477590
Remote Similarity	0.668	NPC477588
Remote Similarity	0.668	NPC129897
Remote Similarity	0.668	NPC477586
Remote Similarity	0.6667	NPC474077
Remote Similarity	0.6667	NPC471615
Remote Similarity	0.6667	NPC478083
Remote Similarity	0.6667	NPC471080
Remote Similarity	0.6667	NPC260434
Remote Similarity	0.6667	NPC321166
Remote Similarity	0.6667	NPC469592
Remote Similarity	0.6667	NPC217903
Remote Similarity	0.6653	NPC471762
Remote Similarity	0.6653	NPC244543
Remote Similarity	0.6653	NPC476997
Remote Similarity	0.6653	NPC194740
Remote Similarity	0.6652	NPC472111
Remote Similarity	0.6641	NPC152620
Remote Similarity	0.664	NPC258048
Remote Similarity	0.6639	NPC101350
Remote Similarity	0.6639	NPC49547
Remote Similarity	0.6638	NPC472099
Remote Similarity	0.6638	NPC323969
Remote Similarity	0.6638	NPC146976
Remote Similarity	0.6638	NPC477160
Remote Similarity	0.6637	NPC472284
Remote Similarity	0.6636	NPC473004
Remote Similarity	0.6626	NPC470017
Remote Similarity	0.6625	NPC476996
Remote Similarity	0.6625	NPC476998
Remote Similarity	0.6624	NPC469594
Remote Similarity	0.6624	NPC122436
Remote Similarity	0.6621	NPC473008
Remote Similarity	0.662	NPC320394
Remote Similarity	0.6612	NPC141053
Remote Similarity	0.6612	NPC41501
Remote Similarity	0.6611	NPC74575
Remote Similarity	0.6609	NPC470020
Remote Similarity	0.6601	NPC53534
Remote Similarity	0.66	NPC165964
Remote Similarity	0.6599	NPC291609
Remote Similarity	0.6599	NPC75179
Remote Similarity	0.6598	NPC235685
Remote Similarity	0.6597	NPC21638
Remote Similarity	0.6595	NPC236668
Remote Similarity	0.6593	NPC295898
Remote Similarity	0.6593	NPC311357
Remote Similarity	0.6592	NPC470021
Remote Similarity	0.6584	NPC327769
Remote Similarity	0.6584	NPC39370
Remote Similarity	0.6583	NPC476994
Remote Similarity	0.6582	NPC216612
Remote Similarity	0.6581	NPC313327
Remote Similarity	0.6581	NPC305984
Remote Similarity	0.658	NPC220337
Remote Similarity	0.658	NPC146418
Remote Similarity	0.6576	NPC132385
Remote Similarity	0.6564	NPC469440
Remote Similarity	0.6564	NPC473460
Remote Similarity	0.6564	NPC41216
Remote Similarity	0.6561	NPC475301
Remote Similarity	0.6561	NPC326930
Remote Similarity	0.6559	NPC124300
Remote Similarity	0.6555	NPC322482
Remote Similarity	0.6555	NPC254700
Remote Similarity	0.655	NPC100734
Remote Similarity	0.655	NPC88923
Remote Similarity	0.655	NPC315634
Remote Similarity	0.6549	NPC214368
Remote Similarity	0.6549	NPC284685
Remote Similarity	0.6546	NPC310618
Remote Similarity	0.6543	NPC473105
Remote Similarity	0.6542	NPC186351
Remote Similarity	0.6538	NPC152768
Remote Similarity	0.6538	NPC148183
Remote Similarity	0.6537	NPC290689
Remote Similarity	0.6537	NPC471304
Remote Similarity	0.6535	NPC473422
Remote Similarity	0.6535	NPC13603
Remote Similarity	0.6535	NPC318068
Remote Similarity	0.6531	NPC476995
Remote Similarity	0.6529	NPC476999
Remote Similarity	0.6528	NPC270301
Remote Similarity	0.6527	NPC97746
Remote Similarity	0.6524	NPC232225
Remote Similarity	0.6524	NPC30749
Remote Similarity	0.6524	NPC473006
Remote Similarity	0.6523	NPC191489
Remote Similarity	0.6523	NPC473833
Remote Similarity	0.6522	NPC475910
Remote Similarity	0.652	NPC473005
Remote Similarity	0.652	NPC15987
Remote Similarity	0.6518	NPC475844
Remote Similarity	0.6515	NPC66777
Remote Similarity	0.6514	NPC473007
Remote Similarity	0.6508	NPC473188
Remote Similarity	0.6508	NPC133609
Remote Similarity	0.6504	NPC11017
Remote Similarity	0.6502	NPC471303
Remote Similarity	0.6502	NPC473186
Remote Similarity	0.6502	NPC230313
Remote Similarity	0.6496	NPC53255
Remote Similarity	0.6496	NPC237740
Remote Similarity	0.6496	NPC85879
Remote Similarity	0.6489	NPC102008
Remote Similarity	0.6486	NPC280964
Remote Similarity	0.6486	NPC204970
Remote Similarity	0.6486	NPC141915
Remote Similarity	0.6486	NPC114335
Remote Similarity	0.6483	NPC473041
Remote Similarity	0.6483	NPC303658
Remote Similarity	0.6482	NPC189079
Remote Similarity	0.6473	NPC257851
Remote Similarity	0.6473	NPC157931
Remote Similarity	0.6471	NPC477532
Remote Similarity	0.6471	NPC198503
Remote Similarity	0.6471	NPC174629
Remote Similarity	0.6471	NPC329830
Remote Similarity	0.6466	NPC316224
Remote Similarity	0.6466	NPC14390
Remote Similarity	0.6463	NPC137929
Remote Similarity	0.6463	NPC164374
Remote Similarity	0.6461	NPC201508
Remote Similarity	0.6461	NPC475303
Remote Similarity	0.6461	NPC475596
Remote Similarity	0.6461	NPC474688
Remote Similarity	0.6461	NPC475253
Remote Similarity	0.646	NPC123395
Remote Similarity	0.6458	NPC179287
Remote Similarity	0.6453	NPC223873
Remote Similarity	0.645	NPC329567
Remote Similarity	0.645	NPC330683
Remote Similarity	0.6446	NPC274640
Remote Similarity	0.6444	NPC280272
Remote Similarity	0.6444	NPC210434
Remote Similarity	0.6441	NPC246658
Remote Similarity	0.644	NPC81939
Remote Similarity	0.6438	NPC87413
Remote Similarity	0.6438	NPC241025
Remote Similarity	0.6435	NPC317373
Remote Similarity	0.6435	NPC472168
Remote Similarity	0.6435	NPC476106
Remote Similarity	0.6434	NPC196718
Remote Similarity	0.6434	NPC30456
Remote Similarity	0.6434	NPC102593
Remote Similarity	0.6432	NPC476436
Remote Similarity	0.6432	NPC473506
Remote Similarity	0.6432	NPC470018
Remote Similarity	0.6431	NPC478045
Remote Similarity	0.6429	NPC132642
Remote Similarity	0.6429	NPC150239
Remote Similarity	0.6429	NPC477533
Remote Similarity	0.6429	NPC270515
Remote Similarity	0.6429	NPC128115
Remote Similarity	0.642	NPC24019
Remote Similarity	0.642	NPC470821
Remote Similarity	0.6418	NPC196449
Remote Similarity	0.6418	NPC314222
Remote Similarity	0.6417	NPC94842
Remote Similarity	0.6416	NPC234933
Remote Similarity	0.6414	NPC184408

Drug Structure

NPD7556 OpenBabel08211712022D 38 43 0 0 1 0 0 0 0 0999 V2000 1.4376 -0.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 3.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 3.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 4.1854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2145 1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1664 2.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 3.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 4.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 2.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 2.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 1.6599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9808 3.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 1.4552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 3.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1161 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 2.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 3.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8774 3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 0.2223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 1.9935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8514 3.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1181 2.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 2.8186 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 -1.6001 2.6529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9379 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 1.7966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -0.8300 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 1.6336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1159 3.0700 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 2.0357 1.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 3.8682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 2.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 0.5932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 11 25 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 34 1 0 0 0 0 17 34 1 0 0 0 0 18 26 2 0 0 0 0 18 28 1 0 0 0 0 19 27 2 0 0 0 0 19 30 1 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 21 34 1 0 0 0 0 22 28 2 0 0 0 0 23 14 1 6 0 0 0 23 29 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 26 36 1 0 0 0 0 27 37 1 0 0 0 0 28 32 1 0 0 0 0 29 36 1 1 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 35 1 0 0 0 0 33 37 1 0 0 0 0 34 20 1 1 0 0 0 35 38 1 0 0 0 0 M CHG 1 34 1 M END $$$$

External Identifiers

TTD	DIB005823
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.24
ALogP	-2.2617
MLogP	4.21
XLogP	8.299
HDA	1
HBD	1
Rotatable Bonds	10
TPSA	55.49
RO5 Violation	1