NPASS drugs

Drug Information

Drug ID:	NPD7733
Drug Name:	Azd-5363
Molecular Formula:	C32H44F2N2O5S2
Canonical SMILES:	CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCN(CC1)CC[C@@H](c1cc(F)cc(c1)F)C1CCC(CC1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C32H44F2N2O5S2/c1-4-36(32(37)19-23-5-9-29(10-6-23)42(2,38)39)28-13-16-35(17-14-28)18-15-31(25-20-26(33)22-27(34)21-25)24-7-11-30(12-8-24)43(3,40)41/h5-6,9-10,20-22,24,28,30-31H,4,7-8,11-19H2,1-3H3/t24?,30?,31-/m1/s1
Standard InCHIKey:	AESXAJXKMUNYJP-ZWFIUULVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7733

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	175
0.1-0.2	1307
0.2-0.3	7544
0.3-0.4	15816
0.4-0.5	5371
0.5-0.6	624
0.6-0.7	51
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	0.7635	NPC313850
Intermediate Similarity	0.7154	NPC473418
Remote Similarity	0.6884	NPC473573
Remote Similarity	0.6824	NPC32858
Remote Similarity	0.6824	NPC194857
Remote Similarity	0.6761	NPC302169
Remote Similarity	0.6711	NPC8761
Remote Similarity	0.6711	NPC44805
Remote Similarity	0.6644	NPC157311
Remote Similarity	0.6642	NPC167336
Remote Similarity	0.6641	NPC71140
Remote Similarity	0.6625	NPC286551
Remote Similarity	0.6531	NPC79698
Remote Similarity	0.6443	NPC89923
Remote Similarity	0.6443	NPC105114
Remote Similarity	0.6443	NPC239990
Remote Similarity	0.6443	NPC71933
Remote Similarity	0.6443	NPC152850
Remote Similarity	0.6434	NPC476440
Remote Similarity	0.6434	NPC473661
Remote Similarity	0.64	NPC473322
Remote Similarity	0.6389	NPC470546
Remote Similarity	0.6376	NPC136453
Remote Similarity	0.6375	NPC105717
Remote Similarity	0.6358	NPC300315
Remote Similarity	0.635	NPC45033
Remote Similarity	0.6338	NPC246904
Remote Similarity	0.6319	NPC470545
Remote Similarity	0.6316	NPC255447
Remote Similarity	0.6316	NPC126458
Remote Similarity	0.6291	NPC111428
Remote Similarity	0.6289	NPC322878
Remote Similarity	0.6276	NPC220698
Remote Similarity	0.6275	NPC473962
Remote Similarity	0.625	NPC470544
Remote Similarity	0.6224	NPC33742
Remote Similarity	0.619	NPC200964
Remote Similarity	0.619	NPC27833
Remote Similarity	0.6178	NPC89489
Remote Similarity	0.6154	NPC35850
Remote Similarity	0.6154	NPC276949
Remote Similarity	0.6144	NPC200589
Remote Similarity	0.6133	NPC222466
Remote Similarity	0.6127	NPC181390
Remote Similarity	0.6093	NPC101719
Remote Similarity	0.609	NPC256452
Remote Similarity	0.6076	NPC316906
Remote Similarity	0.6065	NPC257390
Remote Similarity	0.604	NPC71684
Remote Similarity	0.6039	NPC473417
Remote Similarity	0.6037	NPC283783
Remote Similarity	0.6026	NPC313663
Remote Similarity	0.6	NPC473498
Remote Similarity	0.5988	NPC471680
Remote Similarity	0.5986	NPC254088
Remote Similarity	0.5985	NPC470926
Remote Similarity	0.5984	NPC474088
Remote Similarity	0.5976	NPC189908
Remote Similarity	0.5933	NPC314192
Remote Similarity	0.5932	NPC317725
Remote Similarity	0.5932	NPC326407
Remote Similarity	0.5928	NPC66936
Remote Similarity	0.5923	NPC17497
Remote Similarity	0.5923	NPC305602
Remote Similarity	0.5918	NPC239357
Remote Similarity	0.5875	NPC132636
Remote Similarity	0.5874	NPC158854
Remote Similarity	0.587	NPC474582
Remote Similarity	0.5864	NPC161069
Remote Similarity	0.5845	NPC476919
Remote Similarity	0.5839	NPC322598
Remote Similarity	0.5827	NPC239854
Remote Similarity	0.5822	NPC476048
Remote Similarity	0.5817	NPC285394
Remote Similarity	0.5811	NPC285926
Remote Similarity	0.5811	NPC14672
Remote Similarity	0.5811	NPC315276
Remote Similarity	0.5789	NPC291027
Remote Similarity	0.5789	NPC317474
Remote Similarity	0.5789	NPC84281
Remote Similarity	0.5789	NPC213126
Remote Similarity	0.5789	NPC169485
Remote Similarity	0.5754	NPC318930
Remote Similarity	0.5754	NPC317362
Remote Similarity	0.5752	NPC6975
Remote Similarity	0.575	NPC475318
Remote Similarity	0.575	NPC9687
Remote Similarity	0.575	NPC90194
Remote Similarity	0.575	NPC76785
Remote Similarity	0.575	NPC475598
Remote Similarity	0.575	NPC151706
Remote Similarity	0.575	NPC118099
Remote Similarity	0.575	NPC273907
Remote Similarity	0.575	NPC474855
Remote Similarity	0.575	NPC79465
Remote Similarity	0.575	NPC476102
Remote Similarity	0.575	NPC49577
Remote Similarity	0.575	NPC293377
Remote Similarity	0.575	NPC474787
Remote Similarity	0.575	NPC260045
Remote Similarity	0.575	NPC474811
Remote Similarity	0.5734	NPC55529
Remote Similarity	0.5725	NPC120203
Remote Similarity	0.5723	NPC138775
Remote Similarity	0.5714	NPC22746
Remote Similarity	0.5706	NPC475248
Remote Similarity	0.5706	NPC63047
Remote Similarity	0.5704	NPC474695
Remote Similarity	0.5697	NPC478040
Remote Similarity	0.5697	NPC209509
Remote Similarity	0.5696	NPC120251
Remote Similarity	0.569	NPC73644
Remote Similarity	0.5687	NPC474473
Remote Similarity	0.5685	NPC475013
Remote Similarity	0.5682	NPC53492
Remote Similarity	0.568	NPC233702
Remote Similarity	0.5671	NPC468984
Remote Similarity	0.5665	NPC222029
Remote Similarity	0.5663	NPC262077
Remote Similarity	0.5657	NPC471053
Remote Similarity	0.5657	NPC471051
Remote Similarity	0.5657	NPC471052
Remote Similarity	0.5652	NPC161143
Remote Similarity	0.5652	NPC472258
Remote Similarity	0.5644	NPC163392
Remote Similarity	0.5644	NPC239762
Remote Similarity	0.5641	NPC119326
Remote Similarity	0.5634	NPC275467
Remote Similarity	0.5633	NPC179224
Remote Similarity	0.5633	NPC69496
Remote Similarity	0.5629	NPC16188
Remote Similarity	0.5621	NPC202521
Remote Similarity	0.562	NPC329430
Remote Similarity	0.5617	NPC471123
Remote Similarity	0.5617	NPC127741
Remote Similarity	0.561	NPC263493
Remote Similarity	0.561	NPC269398
Remote Similarity	0.5605	NPC319766

Drug Structure

NPD7733 OpenBabel08211712032D 43 46 0 0 1 0 0 0 0 0999 V2000 5.5000 -2.5981 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 11.5000 3.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5000 4.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 6.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 4.3301 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5000 4.3301 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.7942 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 6.0622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 5.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.5000 4.3301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 4 36 1 0 0 0 0 5 9 1 0 0 0 0 5 23 2 0 0 0 0 6 10 2 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 24 1 0 0 0 0 9 29 2 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 35 1 0 0 0 0 17 35 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 21 27 2 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 24 31 1 0 0 0 0 25 31 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 28 36 1 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 31 15 1 1 0 0 0 32 36 1 0 0 0 0 32 37 2 0 0 0 0 38 42 2 0 0 0 0 39 42 2 0 0 0 0 40 43 2 0 0 0 0 41 43 2 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	638.27
ALogP	-1.2557
MLogP	3.77
XLogP	6.059
HDA	7
HBD	0
Rotatable Bonds	17
TPSA	108.59
RO5 Violation	2