NPASS drugs

Drug Information

Drug ID:	NPD6552
Drug Name:
Molecular Formula:	C26H28N2O5S
Canonical SMILES:	CC(=O)S[C@H](C(=N[C@H]1Cc2ccccc2[C@@H]2N(C1=O)[C@@H](CCC2)C(=O)O)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C26H28N2O5S/c1-16(29)34-23(14-17-8-3-2-4-9-17)24(30)27-20-15-18-10-5-6-11-19(18)21-12-7-13-22(26(32)33)28(21)25(20)31/h2-6,8-11,20-23H,7,12-15H2,1H3,(H,27,30)(H,32,33)/t20-,21+,22-,23-/m0/s1
Standard InCHIKey:	AIEZUMPHACQOGT-BJESRGMDSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6552

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	103
0.1-0.2	781
0.2-0.3	3516
0.3-0.4	13802
0.4-0.5	10377
0.5-0.6	1902
0.6-0.7	363
0.7-0.8	46
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	0.7973	NPC468984
Intermediate Similarity	0.7829	NPC105717
Intermediate Similarity	0.7681	NPC470545
Intermediate Similarity	0.7662	NPC13470
Intermediate Similarity	0.7628	NPC286551
Intermediate Similarity	0.7626	NPC470546
Intermediate Similarity	0.7609	NPC470544
Intermediate Similarity	0.7586	NPC473322
Intermediate Similarity	0.7534	NPC300315
Intermediate Similarity	0.7466	NPC111428
Intermediate Similarity	0.7465	NPC71684
Intermediate Similarity	0.7417	NPC132636
Intermediate Similarity	0.7403	NPC322878
Intermediate Similarity	0.7391	NPC276949
Intermediate Similarity	0.7391	NPC35850
Intermediate Similarity	0.7386	NPC161069
Intermediate Similarity	0.7379	NPC101719
Intermediate Similarity	0.7365	NPC255447
Intermediate Similarity	0.7338	NPC33742
Intermediate Similarity	0.731	NPC222466
Intermediate Similarity	0.7303	NPC89489
Intermediate Similarity	0.729	NPC471680
Intermediate Similarity	0.7273	NPC302169
Intermediate Similarity	0.7219	NPC317725
Intermediate Similarity	0.7219	NPC326407
Intermediate Similarity	0.7197	NPC138775
Intermediate Similarity	0.7185	NPC473418
Intermediate Similarity	0.7179	NPC209509
Intermediate Similarity	0.7153	NPC200964
Intermediate Similarity	0.7143	NPC163392
Intermediate Similarity	0.7143	NPC239762
Intermediate Similarity	0.7124	NPC127741
Intermediate Similarity	0.7118	NPC318930
Intermediate Similarity	0.7118	NPC317362
Intermediate Similarity	0.7113	NPC285926
Intermediate Similarity	0.7113	NPC14672
Intermediate Similarity	0.7113	NPC239357
Intermediate Similarity	0.7113	NPC315276
Intermediate Similarity	0.7097	NPC263493
Intermediate Similarity	0.7097	NPC269398
Intermediate Similarity	0.7067	NPC200589
Intermediate Similarity	0.7051	NPC139326
Intermediate Similarity	0.705	NPC319579
Intermediate Similarity	0.7014	NPC220698
Intermediate Similarity	0.7007	NPC6975
Intermediate Similarity	0.7	NPC283783
Remote Similarity	0.6982	NPC315388
Remote Similarity	0.698	NPC477937
Remote Similarity	0.6975	NPC122590
Remote Similarity	0.6962	NPC5620
Remote Similarity	0.6959	NPC22746
Remote Similarity	0.6946	NPC471053
Remote Similarity	0.6946	NPC471051
Remote Similarity	0.6946	NPC471052
Remote Similarity	0.6918	NPC262077
Remote Similarity	0.6903	NPC68865
Remote Similarity	0.6899	NPC476978
Remote Similarity	0.689	NPC469903
Remote Similarity	0.6887	NPC469666
Remote Similarity	0.6871	NPC202521
Remote Similarity	0.6867	NPC136453
Remote Similarity	0.6863	NPC257390
Remote Similarity	0.6863	NPC246913
Remote Similarity	0.6859	NPC470884
Remote Similarity	0.6859	NPC98424
Remote Similarity	0.6859	NPC178662
Remote Similarity	0.6859	NPC92784
Remote Similarity	0.6859	NPC476133
Remote Similarity	0.6857	NPC153554
Remote Similarity	0.6835	NPC197682
Remote Similarity	0.6831	NPC474584
Remote Similarity	0.6826	NPC471527
Remote Similarity	0.6821	NPC319766
Remote Similarity	0.6821	NPC152850
Remote Similarity	0.6821	NPC89923
Remote Similarity	0.6821	NPC71933
Remote Similarity	0.6821	NPC239990
Remote Similarity	0.6821	NPC105114
Remote Similarity	0.6815	NPC476259
Remote Similarity	0.6815	NPC12730
Remote Similarity	0.6812	NPC476198
Remote Similarity	0.6803	NPC27833
Remote Similarity	0.6803	NPC476990
Remote Similarity	0.6797	NPC130309
Remote Similarity	0.6796	NPC477526
Remote Similarity	0.6795	NPC471264
Remote Similarity	0.6795	NPC471265
Remote Similarity	0.679	NPC254798
Remote Similarity	0.679	NPC129666
Remote Similarity	0.679	NPC2501
Remote Similarity	0.6779	NPC175726
Remote Similarity	0.6779	NPC474082
Remote Similarity	0.6774	NPC248283
Remote Similarity	0.6772	NPC168113
Remote Similarity	0.677	NPC225648
Remote Similarity	0.677	NPC135121
Remote Similarity	0.677	NPC329761
Remote Similarity	0.6768	NPC473341
Remote Similarity	0.6741	NPC322598
Remote Similarity	0.673	NPC176226
Remote Similarity	0.6726	NPC469902
Remote Similarity	0.6711	NPC252878
Remote Similarity	0.6709	NPC307357
Remote Similarity	0.6709	NPC46098
Remote Similarity	0.6709	NPC268841
Remote Similarity	0.6708	NPC314114
Remote Similarity	0.6707	NPC233702
Remote Similarity	0.6706	NPC189116
Remote Similarity	0.6689	NPC4974
Remote Similarity	0.6688	NPC157311
Remote Similarity	0.6687	NPC314388
Remote Similarity	0.6687	NPC52748
Remote Similarity	0.6687	NPC315283
Remote Similarity	0.6667	NPC469427
Remote Similarity	0.6667	NPC16188
Remote Similarity	0.6667	NPC164859
Remote Similarity	0.6667	NPC35996
Remote Similarity	0.6667	NPC46427
Remote Similarity	0.6667	NPC469426
Remote Similarity	0.6667	NPC145113
Remote Similarity	0.6667	NPC310467
Remote Similarity	0.6646	NPC201244
Remote Similarity	0.6646	NPC316008
Remote Similarity	0.6646	NPC313867
Remote Similarity	0.6646	NPC315266
Remote Similarity	0.6646	NPC477217
Remote Similarity	0.6645	NPC246079
Remote Similarity	0.6645	NPC44805
Remote Similarity	0.6645	NPC325479
Remote Similarity	0.6645	NPC8761
Remote Similarity	0.6643	NPC327481
Remote Similarity	0.6643	NPC45033
Remote Similarity	0.6643	NPC329011
Remote Similarity	0.6627	NPC469243
Remote Similarity	0.6608	NPC223207
Remote Similarity	0.6605	NPC314358
Remote Similarity	0.6599	NPC169328
Remote Similarity	0.659	NPC469904
Remote Similarity	0.6582	NPC43755
Remote Similarity	0.6579	NPC47667
Remote Similarity	0.6575	NPC197470
Remote Similarity	0.6571	NPC306804
Remote Similarity	0.6571	NPC137627
Remote Similarity	0.6571	NPC67043
Remote Similarity	0.657	NPC304074
Remote Similarity	0.657	NPC471771
Remote Similarity	0.657	NPC290755
Remote Similarity	0.6568	NPC104345
Remote Similarity	0.6561	NPC474473
Remote Similarity	0.6547	NPC471317
Remote Similarity	0.6538	NPC4910
Remote Similarity	0.6538	NPC329731
Remote Similarity	0.6534	NPC155506
Remote Similarity	0.6534	NPC159767
Remote Similarity	0.6534	NPC476227
Remote Similarity	0.6534	NPC279871
Remote Similarity	0.6533	NPC314192
Remote Similarity	0.6532	NPC294516
Remote Similarity	0.6532	NPC107938
Remote Similarity	0.6529	NPC473003
Remote Similarity	0.6529	NPC475544
Remote Similarity	0.6524	NPC471821
Remote Similarity	0.6524	NPC240848
Remote Similarity	0.6524	NPC471820
Remote Similarity	0.6509	NPC197743
Remote Similarity	0.6509	NPC297145
Remote Similarity	0.6506	NPC162104
Remote Similarity	0.65	NPC478007
Remote Similarity	0.6497	NPC287401
Remote Similarity	0.6471	NPC319320
Remote Similarity	0.6471	NPC287757
Remote Similarity	0.6471	NPC62104
Remote Similarity	0.6471	NPC1390
Remote Similarity	0.6467	NPC478014
Remote Similarity	0.6467	NPC80150
Remote Similarity	0.6467	NPC202198
Remote Similarity	0.6467	NPC478015
Remote Similarity	0.6467	NPC478016
Remote Similarity	0.6463	NPC311658
Remote Similarity	0.6457	NPC40234
Remote Similarity	0.6438	NPC242159
Remote Similarity	0.6438	NPC77992
Remote Similarity	0.6438	NPC313694
Remote Similarity	0.6436	NPC478008
Remote Similarity	0.6429	NPC473002
Remote Similarity	0.6425	NPC269750
Remote Similarity	0.6425	NPC194671
Remote Similarity	0.6423	NPC311242
Remote Similarity	0.642	NPC230611
Remote Similarity	0.6417	NPC184933
Remote Similarity	0.6417	NPC59827
Remote Similarity	0.6416	NPC5719
Remote Similarity	0.6416	NPC22883
Remote Similarity	0.6416	NPC63931
Remote Similarity	0.6416	NPC217804
Remote Similarity	0.6416	NPC210377
Remote Similarity	0.6412	NPC324850
Remote Similarity	0.6409	NPC161143
Remote Similarity	0.6402	NPC81026
Remote Similarity	0.6395	NPC73644

Drug Structure

NPD6552 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 3.4310 -3.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4935 -0.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 0.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -0.9376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -3.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 0.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1393 -1.0866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3972 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 1.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -0.4538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 -1.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 -3.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -0.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3349 -2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -1.7219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 -0.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6802 -0.7331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2948 0.9556 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1617 -1.3847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1728 -1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 -0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 1.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5494 -0.7519 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 5.0433 -3.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4972 0.7913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 1.4661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0907 2.6442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7852 -2.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8187 -2.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 2.8667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 29 2 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 0 0 0 0 20 27 1 1 0 0 0 21 12 1 1 0 0 0 21 28 1 0 0 0 0 22 26 1 1 0 0 0 22 28 1 0 0 0 0 23 14 1 6 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 27 2 3 0 0 0 24 30 1 0 0 0 0 25 28 1 0 0 0 0 25 31 2 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000160
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	133985
ChEBI
CAS Number

Drug Properties

Molecular Weight	480.17
ALogP	-1.7401
MLogP	3.44
XLogP	5.894
HDA	7
HBD	2
Rotatable Bonds	10
TPSA	132.57
RO5 Violation	1