NPASS drugs

Drug Information

Drug ID:	NPD7463
Drug Name:
Molecular Formula:	C30H35F2N5O5
Canonical SMILES:	COC(=O)C1(CCN(CC1)CCCN=C(N1C(=NC(=C(C1c1ccc(c(c1)F)F)C(=N)O)CC)O)O)c1ccccc1
Standard InCHI:	InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
Standard InCHIKey:	YCUQRVLXIFFFNB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7463

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	121
0.1-0.2	751
0.2-0.3	2533
0.3-0.4	9356
0.4-0.5	13892
0.5-0.6	3816
0.6-0.7	419
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	0.7059	NPC477937
Intermediate Similarity	0.7006	NPC313663
Remote Similarity	0.6994	NPC314114
Remote Similarity	0.6941	NPC153694
Remote Similarity	0.6941	NPC211525
Remote Similarity	0.6897	NPC278887
Remote Similarity	0.6883	NPC4974
Remote Similarity	0.6832	NPC132636
Remote Similarity	0.6832	NPC77992
Remote Similarity	0.6828	NPC158854
Remote Similarity	0.6802	NPC97380
Remote Similarity	0.6802	NPC243673
Remote Similarity	0.6802	NPC63210
Remote Similarity	0.6802	NPC148468
Remote Similarity	0.6802	NPC114806
Remote Similarity	0.6802	NPC310403
Remote Similarity	0.6802	NPC263709
Remote Similarity	0.6795	NPC199738
Remote Similarity	0.6795	NPC210950
Remote Similarity	0.6744	NPC24617
Remote Similarity	0.6743	NPC52059
Remote Similarity	0.6743	NPC470069
Remote Similarity	0.674	NPC475685
Remote Similarity	0.672	NPC471196
Remote Similarity	0.672	NPC471195
Remote Similarity	0.6703	NPC473815
Remote Similarity	0.6687	NPC153007
Remote Similarity	0.6686	NPC189116
Remote Similarity	0.6667	NPC190663
Remote Similarity	0.6648	NPC276993
Remote Similarity	0.6648	NPC21752
Remote Similarity	0.6648	NPC210415
Remote Similarity	0.6648	NPC293255
Remote Similarity	0.6648	NPC471130
Remote Similarity	0.6648	NPC298851
Remote Similarity	0.6648	NPC181138
Remote Similarity	0.6628	NPC161827
Remote Similarity	0.6626	NPC316906
Remote Similarity	0.6609	NPC469243
Remote Similarity	0.6603	NPC285394
Remote Similarity	0.6591	NPC223207
Remote Similarity	0.659	NPC93343
Remote Similarity	0.6581	NPC317474
Remote Similarity	0.6581	NPC169485
Remote Similarity	0.6581	NPC84281
Remote Similarity	0.6581	NPC213126
Remote Similarity	0.6581	NPC291027
Remote Similarity	0.6581	NPC160493
Remote Similarity	0.6577	NPC474584
Remote Similarity	0.6568	NPC254798
Remote Similarity	0.6561	NPC47667
Remote Similarity	0.6554	NPC304074
Remote Similarity	0.6554	NPC290755
Remote Similarity	0.6554	NPC471771
Remote Similarity	0.6554	NPC319579
Remote Similarity	0.6548	NPC311658
Remote Similarity	0.6545	NPC472540
Remote Similarity	0.6545	NPC472539
Remote Similarity	0.6545	NPC470787
Remote Similarity	0.6541	NPC111428
Remote Similarity	0.6536	NPC220698
Remote Similarity	0.6534	NPC476231
Remote Similarity	0.6534	NPC88970
Remote Similarity	0.6534	NPC472121
Remote Similarity	0.6527	NPC473922
Remote Similarity	0.6522	NPC246913
Remote Similarity	0.6522	NPC475962
Remote Similarity	0.6519	NPC65310
Remote Similarity	0.6514	NPC475544
Remote Similarity	0.651	NPC472541
Remote Similarity	0.651	NPC472542
Remote Similarity	0.6506	NPC161069
Remote Similarity	0.6503	NPC194671
Remote Similarity	0.6503	NPC269750
Remote Similarity	0.6503	NPC314835
Remote Similarity	0.6494	NPC84317
Remote Similarity	0.649	NPC33742
Remote Similarity	0.6484	NPC471743
Remote Similarity	0.6484	NPC475607
Remote Similarity	0.6477	NPC27904
Remote Similarity	0.6471	NPC94602
Remote Similarity	0.6453	NPC473341
Remote Similarity	0.6452	NPC80150
Remote Similarity	0.6452	NPC478016
Remote Similarity	0.6452	NPC478014
Remote Similarity	0.6452	NPC478015
Remote Similarity	0.645	NPC328824
Remote Similarity	0.645	NPC475578
Remote Similarity	0.6448	NPC474081
Remote Similarity	0.6447	NPC197470
Remote Similarity	0.6444	NPC476749
Remote Similarity	0.6442	NPC474473
Remote Similarity	0.6441	NPC471052
Remote Similarity	0.6441	NPC471053
Remote Similarity	0.6441	NPC471051
Remote Similarity	0.6437	NPC473297
Remote Similarity	0.6433	NPC35996
Remote Similarity	0.6429	NPC475594
Remote Similarity	0.6429	NPC310467
Remote Similarity	0.6429	NPC279871
Remote Similarity	0.6424	NPC287358
Remote Similarity	0.642	NPC326966
Remote Similarity	0.642	NPC36495
Remote Similarity	0.642	NPC154478
Remote Similarity	0.6413	NPC474041
Remote Similarity	0.641	NPC273830
Remote Similarity	0.6408	NPC478007
Remote Similarity	0.6398	NPC325651
Remote Similarity	0.6398	NPC69496
Remote Similarity	0.6398	NPC226662
Remote Similarity	0.6395	NPC300443
Remote Similarity	0.6382	NPC471155
Remote Similarity	0.638	NPC244866
Remote Similarity	0.6379	NPC473580
Remote Similarity	0.6376	NPC65855
Remote Similarity	0.6376	NPC292758
Remote Similarity	0.6374	NPC476757
Remote Similarity	0.6374	NPC306804
Remote Similarity	0.6374	NPC13470
Remote Similarity	0.6369	NPC475128
Remote Similarity	0.6368	NPC314333
Remote Similarity	0.6368	NPC240130
Remote Similarity	0.6368	NPC61332
Remote Similarity	0.6364	NPC169328
Remote Similarity	0.6364	NPC470545
Remote Similarity	0.6364	NPC471742
Remote Similarity	0.6359	NPC14849
Remote Similarity	0.6354	NPC198254
Remote Similarity	0.6354	NPC274198
Remote Similarity	0.6353	NPC138775
Remote Similarity	0.6352	NPC474926
Remote Similarity	0.6352	NPC474847
Remote Similarity	0.635	NPC270241
Remote Similarity	0.6348	NPC472117
Remote Similarity	0.6348	NPC476750
Remote Similarity	0.6346	NPC326232
Remote Similarity	0.6346	NPC478008
Remote Similarity	0.6339	NPC159767
Remote Similarity	0.6339	NPC477462
Remote Similarity	0.6339	NPC155506
Remote Similarity	0.6335	NPC296712
Remote Similarity	0.6333	NPC472115
Remote Similarity	0.6333	NPC472114
Remote Similarity	0.6332	NPC225400
Remote Similarity	0.6327	NPC476198
Remote Similarity	0.6324	NPC147298
Remote Similarity	0.6324	NPC131450
Remote Similarity	0.6324	NPC182057
Remote Similarity	0.6324	NPC475761
Remote Similarity	0.6323	NPC470546
Remote Similarity	0.6319	NPC318183
Remote Similarity	0.6319	NPC325479
Remote Similarity	0.6319	NPC45191
Remote Similarity	0.6316	NPC478039
Remote Similarity	0.6304	NPC196243
Remote Similarity	0.63	NPC470786
Remote Similarity	0.63	NPC472538
Remote Similarity	0.6299	NPC470544
Remote Similarity	0.6291	NPC329011
Remote Similarity	0.6286	NPC471132
Remote Similarity	0.6284	NPC477976
Remote Similarity	0.6284	NPC248670
Remote Similarity	0.6283	NPC329858
Remote Similarity	0.628	NPC245836
Remote Similarity	0.628	NPC233910
Remote Similarity	0.6277	NPC294951
Remote Similarity	0.6271	NPC61013
Remote Similarity	0.6271	NPC123241
Remote Similarity	0.6266	NPC109151
Remote Similarity	0.6265	NPC127741
Remote Similarity	0.6264	NPC122590
Remote Similarity	0.6264	NPC276506
Remote Similarity	0.6258	NPC183722
Remote Similarity	0.6257	NPC99632
Remote Similarity	0.6257	NPC282339
Remote Similarity	0.6257	NPC260194
Remote Similarity	0.625	NPC248862
Remote Similarity	0.625	NPC158277
Remote Similarity	0.625	NPC476227
Remote Similarity	0.625	NPC472243
Remote Similarity	0.625	NPC101719
Remote Similarity	0.625	NPC328611
Remote Similarity	0.6243	NPC294516
Remote Similarity	0.6243	NPC107938
Remote Similarity	0.6236	NPC193410
Remote Similarity	0.6235	NPC81092
Remote Similarity	0.6235	NPC311753
Remote Similarity	0.6235	NPC116057
Remote Similarity	0.6235	NPC103605
Remote Similarity	0.6235	NPC473322
Remote Similarity	0.6235	NPC469666
Remote Similarity	0.6235	NPC209509
Remote Similarity	0.6235	NPC472413
Remote Similarity	0.6231	NPC295548
Remote Similarity	0.6224	NPC102008
Remote Similarity	0.6223	NPC470317
Remote Similarity	0.6222	NPC113056
Remote Similarity	0.6222	NPC138293
Remote Similarity	0.6221	NPC9373
Remote Similarity	0.6221	NPC473541

Drug Structure

NPD7463 OpenBabel08211712022D 46 49 0 0 1 0 0 0 0 0999 V2000 2.5461 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -2.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5461 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8609 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3709 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3709 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3909 1.3387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3909 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -2.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.9800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9800 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8487 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4309 -0.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 0.4900 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3948 -2.9400 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3948 -0.9800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -2.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 1.4700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2435 1.4700 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 -0.0000 -2.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4109 -0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 1.4700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -1.2074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 -3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 42 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 34 1 0 0 0 0 15 36 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 37 1 0 0 0 0 26 33 2 0 0 0 0 26 38 1 0 0 0 0 27 30 1 0 0 0 0 27 39 2 0 0 0 0 27 42 1 0 0 0 0 28 34 2 3 0 0 0 28 37 1 0 0 0 0 28 40 1 0 0 0 0 29 35 2 0 0 0 0 29 37 1 0 0 0 0 29 41 1 0 0 0 0 33 43 1 0 0 0 0 38 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004930
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10099811
ChEBI
CAS Number

Drug Properties

Molecular Weight	583.26
ALogP	0.4784
MLogP	3.44
XLogP	7.172
HDA	10
HBD	4
Rotatable Bonds	18
TPSA	142.04
RO5 Violation	2