NPASS drugs

Drug Information

Drug ID:	NPD7591
Drug Name:
Molecular Formula:	C31H37F2N5O6
Canonical SMILES:	COCC1=C(C(=O)OC)[C@@H](N(C(=N1)O)C(=NCCCN1CCC(CC1)c1cccc(c1)N=C(O)C)O)c1ccc(c(c1)F)F
Standard InCHI:	InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1
Standard InCHIKey:	FWMHZWMPUWAUPL-NDEPHWFRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7591

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	151
0.1-0.2	813
0.2-0.3	3123
0.3-0.4	10578
0.4-0.5	12679
0.5-0.6	3084
0.6-0.7	450
0.7-0.8	12
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	0.75	NPC63370
Intermediate Similarity	0.75	NPC36836
Intermediate Similarity	0.7097	NPC471195
Intermediate Similarity	0.7097	NPC471196
Intermediate Similarity	0.7045	NPC52059
Intermediate Similarity	0.7045	NPC470069
Intermediate Similarity	0.7011	NPC148468
Intermediate Similarity	0.7011	NPC263709
Intermediate Similarity	0.7011	NPC63210
Intermediate Similarity	0.7011	NPC243673
Intermediate Similarity	0.7011	NPC310403
Intermediate Similarity	0.7011	NPC97380
Remote Similarity	0.6989	NPC189116
Remote Similarity	0.694	NPC475685
Remote Similarity	0.6936	NPC161827
Remote Similarity	0.6914	NPC154478
Remote Similarity	0.6897	NPC84317
Remote Similarity	0.6875	NPC472542
Remote Similarity	0.6875	NPC472541
Remote Similarity	0.6857	NPC153694
Remote Similarity	0.6857	NPC211525
Remote Similarity	0.6854	NPC471130
Remote Similarity	0.6851	NPC181138
Remote Similarity	0.6851	NPC298851
Remote Similarity	0.6851	NPC21752
Remote Similarity	0.6851	NPC210415
Remote Similarity	0.6851	NPC293255
Remote Similarity	0.6851	NPC276993
Remote Similarity	0.6847	NPC244425
Remote Similarity	0.6847	NPC15384
Remote Similarity	0.6839	NPC473297
Remote Similarity	0.6829	NPC300299
Remote Similarity	0.6823	NPC472539
Remote Similarity	0.6823	NPC470787
Remote Similarity	0.6823	NPC472540
Remote Similarity	0.6818	NPC193410
Remote Similarity	0.6809	NPC473815
Remote Similarity	0.6796	NPC318183
Remote Similarity	0.678	NPC474058
Remote Similarity	0.678	NPC248117
Remote Similarity	0.6765	NPC471197
Remote Similarity	0.6761	NPC61013
Remote Similarity	0.6761	NPC123241
Remote Similarity	0.6742	NPC88970
Remote Similarity	0.6742	NPC293458
Remote Similarity	0.6739	NPC474081
Remote Similarity	0.6732	NPC471198
Remote Similarity	0.6722	NPC278887
Remote Similarity	0.6706	NPC314114
Remote Similarity	0.6704	NPC138293
Remote Similarity	0.6704	NPC113056
Remote Similarity	0.6703	NPC218594
Remote Similarity	0.6703	NPC99043
Remote Similarity	0.6686	NPC254798
Remote Similarity	0.6685	NPC225319
Remote Similarity	0.6685	NPC167724
Remote Similarity	0.6685	NPC475607
Remote Similarity	0.6685	NPC224970
Remote Similarity	0.6685	NPC223595
Remote Similarity	0.6667	NPC243756
Remote Similarity	0.6649	NPC97584
Remote Similarity	0.6646	NPC477937
Remote Similarity	0.663	NPC475594
Remote Similarity	0.663	NPC472114
Remote Similarity	0.663	NPC472115
Remote Similarity	0.6629	NPC36495
Remote Similarity	0.6628	NPC324445
Remote Similarity	0.6628	NPC478039
Remote Similarity	0.6617	NPC285192
Remote Similarity	0.6613	NPC6974
Remote Similarity	0.6613	NPC475761
Remote Similarity	0.6613	NPC474041
Remote Similarity	0.6607	NPC83214
Remote Similarity	0.6595	NPC264482
Remote Similarity	0.6595	NPC203202
Remote Similarity	0.6592	NPC27904
Remote Similarity	0.6583	NPC295548
Remote Similarity	0.657	NPC248601
Remote Similarity	0.6567	NPC472538
Remote Similarity	0.6559	NPC186669
Remote Similarity	0.6556	NPC99632
Remote Similarity	0.6556	NPC282339
Remote Similarity	0.655	NPC314287
Remote Similarity	0.6548	NPC287358
Remote Similarity	0.6545	NPC14994
Remote Similarity	0.6529	NPC316202
Remote Similarity	0.6524	NPC226662
Remote Similarity	0.6517	NPC225400
Remote Similarity	0.6512	NPC314186
Remote Similarity	0.6512	NPC190945
Remote Similarity	0.6508	NPC159963
Remote Similarity	0.6497	NPC471132
Remote Similarity	0.6497	NPC478076
Remote Similarity	0.6485	NPC471155
Remote Similarity	0.6485	NPC470786
Remote Similarity	0.6477	NPC154602
Remote Similarity	0.6474	NPC477556
Remote Similarity	0.6471	NPC28848
Remote Similarity	0.6471	NPC14325
Remote Similarity	0.6467	NPC313352
Remote Similarity	0.6464	NPC472117
Remote Similarity	0.6464	NPC476231
Remote Similarity	0.6456	NPC310467
Remote Similarity	0.6455	NPC475962
Remote Similarity	0.6453	NPC270241
Remote Similarity	0.6452	NPC469726
Remote Similarity	0.6452	NPC329338
Remote Similarity	0.645	NPC77992
Remote Similarity	0.645	NPC132636
Remote Similarity	0.6446	NPC325479
Remote Similarity	0.6446	NPC207428
Remote Similarity	0.6443	NPC28510
Remote Similarity	0.6441	NPC122106
Remote Similarity	0.6433	NPC186284
Remote Similarity	0.6433	NPC22082
Remote Similarity	0.6429	NPC19692
Remote Similarity	0.6429	NPC220151
Remote Similarity	0.6425	NPC469536
Remote Similarity	0.6417	NPC471743
Remote Similarity	0.6412	NPC319645
Remote Similarity	0.6402	NPC286994
Remote Similarity	0.6398	NPC160493
Remote Similarity	0.6396	NPC245916
Remote Similarity	0.6392	NPC169328
Remote Similarity	0.6389	NPC104345
Remote Similarity	0.6387	NPC471742
Remote Similarity	0.6386	NPC329833
Remote Similarity	0.6384	NPC314223
Remote Similarity	0.6382	NPC106118
Remote Similarity	0.638	NPC47667
Remote Similarity	0.638	NPC4974
Remote Similarity	0.6379	NPC135121
Remote Similarity	0.6375	NPC80150
Remote Similarity	0.6374	NPC471052
Remote Similarity	0.6374	NPC471053
Remote Similarity	0.6374	NPC472121
Remote Similarity	0.6374	NPC471051
Remote Similarity	0.6369	NPC114808
Remote Similarity	0.6364	NPC471199
Remote Similarity	0.6364	NPC150863
Remote Similarity	0.6359	NPC25401
Remote Similarity	0.6358	NPC209509
Remote Similarity	0.6351	NPC140311
Remote Similarity	0.6347	NPC8761
Remote Similarity	0.6347	NPC44805
Remote Similarity	0.6347	NPC246913
Remote Similarity	0.6344	NPC355
Remote Similarity	0.6343	NPC473541
Remote Similarity	0.6337	NPC161069
Remote Similarity	0.6335	NPC470317
Remote Similarity	0.6328	NPC473329
Remote Similarity	0.631	NPC139085
Remote Similarity	0.631	NPC214626
Remote Similarity	0.631	NPC177261
Remote Similarity	0.631	NPC96901
Remote Similarity	0.631	NPC251212
Remote Similarity	0.6308	NPC313293
Remote Similarity	0.6307	NPC94602
Remote Similarity	0.6304	NPC472106
Remote Similarity	0.6301	NPC475128
Remote Similarity	0.6296	NPC14849
Remote Similarity	0.629	NPC472118
Remote Similarity	0.6287	NPC157311
Remote Similarity	0.6287	NPC316746
Remote Similarity	0.6284	NPC289776
Remote Similarity	0.6284	NPC191863
Remote Similarity	0.6284	NPC253667
Remote Similarity	0.6284	NPC133470
Remote Similarity	0.6284	NPC472120
Remote Similarity	0.6284	NPC35510
Remote Similarity	0.6284	NPC472101
Remote Similarity	0.6281	NPC162440
Remote Similarity	0.628	NPC470343
Remote Similarity	0.628	NPC472244
Remote Similarity	0.6279	NPC269398
Remote Similarity	0.6279	NPC263493
Remote Similarity	0.6279	NPC207554
Remote Similarity	0.6279	NPC243162
Remote Similarity	0.6277	NPC248862
Remote Similarity	0.6276	NPC92803
Remote Similarity	0.6276	NPC129909
Remote Similarity	0.6275	NPC313796
Remote Similarity	0.6275	NPC313345
Remote Similarity	0.6275	NPC314855
Remote Similarity	0.6275	NPC315638
Remote Similarity	0.6273	NPC190663
Remote Similarity	0.6271	NPC242000
Remote Similarity	0.627	NPC182131
Remote Similarity	0.6269	NPC322621
Remote Similarity	0.6269	NPC52262
Remote Similarity	0.6265	NPC101372
Remote Similarity	0.6264	NPC201244
Remote Similarity	0.6264	NPC477217
Remote Similarity	0.6264	NPC308197
Remote Similarity	0.6263	NPC198401
Remote Similarity	0.6263	NPC147298
Remote Similarity	0.6263	NPC131450
Remote Similarity	0.6263	NPC182057
Remote Similarity	0.6263	NPC321211
Remote Similarity	0.6258	NPC283130

Drug Structure

NPD7591 OpenBabel08211712022D 47 50 0 0 1 0 0 0 0 0999 V2000 3.4641 1.0000 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 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 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 1.7321 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 3.4641 -3.0000 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 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 4.3301 -0.5000 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 -2.5981 1.5000 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 3.4641 -2.0000 0.0000 C 0 0 3 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 0.8660 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 2.5981 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 -1.7321 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 -0.0000 1.0000 0.0000 C 0 0 1 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 0.8660 -0.5000 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 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 F 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 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 21 1 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 12 34 1 0 0 0 0 13 37 1 0 0 0 0 14 37 1 0 0 0 0 15 37 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 43 1 0 0 0 0 19 35 2 3 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 23 35 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 22 1 6 0 0 0 28 38 1 0 0 0 0 29 40 2 0 0 0 0 29 44 1 0 0 0 0 30 34 2 3 0 0 0 30 38 1 0 0 0 0 30 41 1 0 0 0 0 31 36 2 0 0 0 0 31 38 1 0 0 0 0 31 42 1 0 0 0 0 39 45 1 0 0 0 0 41 46 1 0 0 0 0 42 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000013; DPR000109
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11520238; 11520239
ChEBI
CAS Number

Drug Properties

Molecular Weight	613.27
ALogP	-0.3387
MLogP	3.44
XLogP	6.028
HDA	11
HBD	3
Rotatable Bonds	20
TPSA	139.78
RO5 Violation	3