NPASS drugs

Drug Information

Drug ID:	NPD7622
Drug Name:	Azd5672
Molecular Formula:	C31H43F2N3O5S2
Canonical SMILES:	CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCN(CC1)CC[C@@H](c1cc(F)cc(c1)F)C1CCN(CC1)S(=O)(=O)C
Standard InCHI:	InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1
Standard InCHIKey:	QOSMEMHKXNNIGG-SSEXGKCCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7622

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	177
0.1-0.2	1314
0.2-0.3	7842
0.3-0.4	15829
0.4-0.5	5073
0.5-0.6	606
0.6-0.7	47
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	0.7517	NPC313850
Intermediate Similarity	0.7154	NPC473418
Remote Similarity	0.6939	NPC194857
Remote Similarity	0.6939	NPC32858
Remote Similarity	0.6761	NPC302169
Remote Similarity	0.6643	NPC473573
Remote Similarity	0.6642	NPC167336
Remote Similarity	0.6641	NPC71140
Remote Similarity	0.6549	NPC476440
Remote Similarity	0.649	NPC8761
Remote Similarity	0.649	NPC44805
Remote Similarity	0.6424	NPC157311
Remote Similarity	0.642	NPC286551
Remote Similarity	0.6419	NPC79698
Remote Similarity	0.635	NPC45033
Remote Similarity	0.6319	NPC470545
Remote Similarity	0.6308	NPC473661
Remote Similarity	0.6276	NPC470546
Remote Similarity	0.6276	NPC220698
Remote Similarity	0.625	NPC470544
Remote Similarity	0.625	NPC473417
Remote Similarity	0.6241	NPC181390
Remote Similarity	0.6225	NPC152850
Remote Similarity	0.6225	NPC239990
Remote Similarity	0.6225	NPC89923
Remote Similarity	0.6225	NPC105114
Remote Similarity	0.6225	NPC71933
Remote Similarity	0.6224	NPC33742
Remote Similarity	0.6209	NPC126458
Remote Similarity	0.619	NPC27833
Remote Similarity	0.6184	NPC473322
Remote Similarity	0.6173	NPC105717
Remote Similarity	0.6169	NPC473962
Remote Similarity	0.6159	NPC136453
Remote Similarity	0.6154	NPC35850
Remote Similarity	0.6154	NPC276949
Remote Similarity	0.6149	NPC314192
Remote Similarity	0.6144	NPC300315
Remote Similarity	0.6111	NPC246904
Remote Similarity	0.6104	NPC255447
Remote Similarity	0.609	NPC256452
Remote Similarity	0.6087	NPC322878
Remote Similarity	0.6081	NPC200964
Remote Similarity	0.6078	NPC111428
Remote Similarity	0.6065	NPC257390
Remote Similarity	0.604	NPC71684
Remote Similarity	0.6039	NPC200589
Remote Similarity	0.6026	NPC222466
Remote Similarity	0.6	NPC473498
Remote Similarity	0.5988	NPC471680
Remote Similarity	0.5987	NPC101719
Remote Similarity	0.5985	NPC470926
Remote Similarity	0.5984	NPC474088
Remote Similarity	0.5975	NPC89489
Remote Similarity	0.5975	NPC316906
Remote Similarity	0.5923	NPC17497
Remote Similarity	0.5923	NPC305602
Remote Similarity	0.5879	NPC189908
Remote Similarity	0.5878	NPC254088
Remote Similarity	0.5874	NPC158854
Remote Similarity	0.5843	NPC283783
Remote Similarity	0.5839	NPC322598
Remote Similarity	0.5823	NPC313663
Remote Similarity	0.5817	NPC285394
Remote Similarity	0.5813	NPC471123
Remote Similarity	0.5811	NPC285926
Remote Similarity	0.5811	NPC14672
Remote Similarity	0.5811	NPC239357
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	0.5776	NPC132636
Remote Similarity	0.5767	NPC161069
Remote Similarity	0.5752	NPC6975
Remote Similarity	0.575	NPC475318
Remote Similarity	0.575	NPC9687
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	NPC90194
Remote Similarity	0.575	NPC474855
Remote Similarity	0.575	NPC79465
Remote Similarity	0.575	NPC476102
Remote Similarity	0.575	NPC49577
Remote Similarity	0.575	NPC474787
Remote Similarity	0.575	NPC293377
Remote Similarity	0.575	NPC260045
Remote Similarity	0.575	NPC474811
Remote Similarity	0.5741	NPC469560
Remote Similarity	0.574	NPC66936
Remote Similarity	0.5734	NPC55529
Remote Similarity	0.5714	NPC239854
Remote Similarity	0.5714	NPC476048
Remote Similarity	0.5706	NPC475248
Remote Similarity	0.5706	NPC63047
Remote Similarity	0.5693	NPC317400
Remote Similarity	0.5687	NPC474473
Remote Similarity	0.5671	NPC470301
Remote Similarity	0.5667	NPC317725
Remote Similarity	0.5667	NPC326407
Remote Similarity	0.5665	NPC113946
Remote Similarity	0.5652	NPC472258
Remote Similarity	0.5643	NPC474582
Remote Similarity	0.5641	NPC119326
Remote Similarity	0.5638	NPC218710
Remote Similarity	0.5634	NPC275467
Remote Similarity	0.5633	NPC179224
Remote Similarity	0.5633	NPC69496
Remote Similarity	0.5629	NPC138775
Remote Similarity	0.5625	NPC476919
Remote Similarity	0.5621	NPC202521
Remote Similarity	0.562	NPC329430
Remote Similarity	0.5613	NPC22746
Remote Similarity	0.5612	NPC120203
Remote Similarity	0.5602	NPC209509
Remote Similarity	0.5602	NPC478040

Drug Structure

NPD7622 OpenBabel08211712022D 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 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 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 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 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 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 0 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 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 10.5000 4.3301 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 7 1 0 0 0 0 5 23 2 0 0 0 0 6 8 2 0 0 0 0 6 23 1 0 0 0 0 7 29 2 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 24 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 34 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 31 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 30 1 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 36 1 0 0 0 0 29 42 1 0 0 0 0 30 13 1 1 0 0 0 31 36 1 0 0 0 0 31 37 2 0 0 0 0 35 43 1 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	DCL000470
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11614352
ChEBI
CAS Number

Drug Properties

Molecular Weight	639.26
ALogP	-2.2046
MLogP	3.55
XLogP	4.89
HDA	8
HBD	0
Rotatable Bonds	17
TPSA	111.83
RO5 Violation	1