NPASS drugs

Drug Information

Drug ID:	NPD8265
Drug Name:	Carfilzomib
Molecular Formula:	C40H57N5O7
Canonical SMILES:	CC(C[C@@H](C(=N[C@H](C(=N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)O)Cc1ccccc1)O)N=C([C@@H](N=C(CN1CCOCC1)O)CCc1ccccc1)O)C
Standard InCHI:	InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
Standard InCHIKey:	BLMPQMFVWMYDKT-NZTKNTHTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8265

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	92
0.1-0.2	584
0.2-0.3	1583
0.3-0.4	7777
0.4-0.5	16667
0.5-0.6	3611
0.6-0.7	458
0.7-0.8	118
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	0.7955	NPC477061
Intermediate Similarity	0.7955	NPC45777
Intermediate Similarity	0.7857	NPC248283
Intermediate Similarity	0.7803	NPC310467
Intermediate Similarity	0.7803	NPC470546
Intermediate Similarity	0.7793	NPC209509
Intermediate Similarity	0.7746	NPC471265
Intermediate Similarity	0.7746	NPC471264
Intermediate Similarity	0.7727	NPC169328
Intermediate Similarity	0.7727	NPC470545
Intermediate Similarity	0.7708	NPC269398
Intermediate Similarity	0.7708	NPC263493
Intermediate Similarity	0.7669	NPC237420
Intermediate Similarity	0.7655	NPC139326
Intermediate Similarity	0.7652	NPC470544
Intermediate Similarity	0.7639	NPC239762
Intermediate Similarity	0.7639	NPC163392
Intermediate Similarity	0.7635	NPC105717
Intermediate Similarity	0.7622	NPC68865
Intermediate Similarity	0.7556	NPC478016
Intermediate Similarity	0.7556	NPC478014
Intermediate Similarity	0.7556	NPC478015
Intermediate Similarity	0.7554	NPC319766
Intermediate Similarity	0.7534	NPC176226
Intermediate Similarity	0.7534	NPC161069
Intermediate Similarity	0.7517	NPC268841
Intermediate Similarity	0.7517	NPC46098
Intermediate Similarity	0.7517	NPC307357
Intermediate Similarity	0.75	NPC127741
Intermediate Similarity	0.7483	NPC162104
Intermediate Similarity	0.7448	NPC92784
Intermediate Similarity	0.7448	NPC470884
Intermediate Similarity	0.7448	NPC178662
Intermediate Similarity	0.7448	NPC98424
Intermediate Similarity	0.7448	NPC476133
Intermediate Similarity	0.7434	NPC286551
Intermediate Similarity	0.7432	NPC5620
Intermediate Similarity	0.7429	NPC71933
Intermediate Similarity	0.7429	NPC105114
Intermediate Similarity	0.7429	NPC89923
Intermediate Similarity	0.7429	NPC239990
Intermediate Similarity	0.7429	NPC152850
Intermediate Similarity	0.741	NPC47667
Intermediate Similarity	0.7397	NPC476259
Intermediate Similarity	0.7376	NPC473322
Intermediate Similarity	0.7376	NPC111428
Intermediate Similarity	0.7357	NPC136453
Intermediate Similarity	0.7347	NPC469426
Intermediate Similarity	0.7347	NPC469427
Intermediate Similarity	0.7333	NPC138775
Intermediate Similarity	0.7299	NPC80150
Intermediate Similarity	0.7299	NPC190663
Intermediate Similarity	0.7292	NPC287401
Intermediate Similarity	0.7273	NPC157311
Intermediate Similarity	0.7273	NPC255447
Intermediate Similarity	0.7266	NPC35996
Intermediate Similarity	0.7266	NPC224610
Intermediate Similarity	0.7266	NPC88267
Intermediate Similarity	0.7266	NPC6975
Intermediate Similarity	0.7266	NPC113326
Intermediate Similarity	0.7266	NPC194390
Intermediate Similarity	0.7261	NPC471527
Intermediate Similarity	0.7246	NPC71684
Intermediate Similarity	0.7237	NPC129666
Intermediate Similarity	0.723	NPC168113
Intermediate Similarity	0.7222	NPC44805
Intermediate Similarity	0.7222	NPC246913
Intermediate Similarity	0.7222	NPC8761
Intermediate Similarity	0.7219	NPC329761
Intermediate Similarity	0.7219	NPC225648
Intermediate Similarity	0.7219	NPC145113
Intermediate Similarity	0.7208	NPC473341
Intermediate Similarity	0.72	NPC475439
Intermediate Similarity	0.72	NPC473501
Intermediate Similarity	0.72	NPC316008
Intermediate Similarity	0.72	NPC313867
Intermediate Similarity	0.7194	NPC160493
Intermediate Similarity	0.7185	NPC188010
Intermediate Similarity	0.7181	NPC197682
Intermediate Similarity	0.7172	NPC233910
Intermediate Similarity	0.7172	NPC245836
Intermediate Similarity	0.7163	NPC101719
Intermediate Similarity	0.7163	NPC4974
Intermediate Similarity	0.7153	NPC314992
Intermediate Similarity	0.7152	NPC314358
Intermediate Similarity	0.7143	NPC46427
Intermediate Similarity	0.7134	NPC197743
Intermediate Similarity	0.7134	NPC297145
Intermediate Similarity	0.7133	NPC314388
Intermediate Similarity	0.7133	NPC315283
Intermediate Similarity	0.7133	NPC476978
Intermediate Similarity	0.7122	NPC202521
Intermediate Similarity	0.712	NPC25565
Intermediate Similarity	0.7111	NPC33742
Intermediate Similarity	0.7103	NPC246079
Intermediate Similarity	0.7097	NPC122590
Intermediate Similarity	0.7092	NPC222466
Intermediate Similarity	0.709	NPC273814
Intermediate Similarity	0.709	NPC474584
Intermediate Similarity	0.7071	NPC252878
Intermediate Similarity	0.7063	NPC471051
Intermediate Similarity	0.7063	NPC471053
Intermediate Similarity	0.7063	NPC471052
Intermediate Similarity	0.7059	NPC240848
Intermediate Similarity	0.7059	NPC471820
Intermediate Similarity	0.7059	NPC471821
Intermediate Similarity	0.705	NPC476990
Intermediate Similarity	0.705	NPC200964
Intermediate Similarity	0.7039	NPC262077
Intermediate Similarity	0.7037	NPC276949
Intermediate Similarity	0.7037	NPC35850
Intermediate Similarity	0.7034	NPC183722
Intermediate Similarity	0.7034	NPC130309
Intermediate Similarity	0.703	NPC476227
Intermediate Similarity	0.7027	NPC43755
Intermediate Similarity	0.7021	NPC472415
Intermediate Similarity	0.7007	NPC2265
Intermediate Similarity	0.7007	NPC239357
Remote Similarity	0.6993	NPC477937
Remote Similarity	0.6966	NPC200589
Remote Similarity	0.6966	NPC69496
Remote Similarity	0.6951	NPC40234
Remote Similarity	0.695	NPC84281
Remote Similarity	0.695	NPC317474
Remote Similarity	0.695	NPC213126
Remote Similarity	0.695	NPC291027
Remote Similarity	0.695	NPC169485
Remote Similarity	0.6944	NPC199738
Remote Similarity	0.6944	NPC210950
Remote Similarity	0.694	NPC319579
Remote Similarity	0.6934	NPC197470
Remote Similarity	0.6933	NPC107938
Remote Similarity	0.6933	NPC294516
Remote Similarity	0.6929	NPC311242
Remote Similarity	0.6928	NPC314114
Remote Similarity	0.6918	NPC207675
Remote Similarity	0.6918	NPC212699
Remote Similarity	0.6903	NPC2501
Remote Similarity	0.6897	NPC469666
Remote Similarity	0.6894	NPC73655
Remote Similarity	0.6894	NPC327481
Remote Similarity	0.6892	NPC477680
Remote Similarity	0.6883	NPC135121
Remote Similarity	0.6875	NPC62104
Remote Similarity	0.6875	NPC1390
Remote Similarity	0.6871	NPC42423
Remote Similarity	0.6867	NPC132636
Remote Similarity	0.6859	NPC473491
Remote Similarity	0.6853	NPC476260
Remote Similarity	0.6853	NPC22746
Remote Similarity	0.6853	NPC476241
Remote Similarity	0.6846	NPC279045
Remote Similarity	0.6846	NPC113325
Remote Similarity	0.6842	NPC91953
Remote Similarity	0.6835	NPC254088
Remote Similarity	0.6826	NPC473354
Remote Similarity	0.6826	NPC317725
Remote Similarity	0.6826	NPC326407
Remote Similarity	0.6818	NPC262216
Remote Similarity	0.6807	NPC230611
Remote Similarity	0.6806	NPC476179
Remote Similarity	0.6806	NPC476125
Remote Similarity	0.6806	NPC477249
Remote Similarity	0.6806	NPC477248
Remote Similarity	0.68	NPC175870
Remote Similarity	0.6797	NPC52748
Remote Similarity	0.6795	NPC132771
Remote Similarity	0.6794	NPC471317
Remote Similarity	0.6786	NPC50016
Remote Similarity	0.6781	NPC71271
Remote Similarity	0.6781	NPC116057
Remote Similarity	0.6779	NPC228511
Remote Similarity	0.6776	NPC239770
Remote Similarity	0.6776	NPC197921
Remote Similarity	0.6772	NPC161972
Remote Similarity	0.6772	NPC303045
Remote Similarity	0.6772	NPC58674
Remote Similarity	0.6766	NPC306804
Remote Similarity	0.6766	NPC137627
Remote Similarity	0.6766	NPC273755
Remote Similarity	0.6761	NPC476184
Remote Similarity	0.6761	NPC476281
Remote Similarity	0.6753	NPC315266
Remote Similarity	0.6753	NPC477217
Remote Similarity	0.6753	NPC201244
Remote Similarity	0.6752	NPC475168
Remote Similarity	0.6752	NPC7817
Remote Similarity	0.6741	NPC292758
Remote Similarity	0.6741	NPC65855
Remote Similarity	0.6736	NPC285394
Remote Similarity	0.6735	NPC300315
Remote Similarity	0.673	NPC470902
Remote Similarity	0.6727	NPC473502
Remote Similarity	0.6726	NPC159767
Remote Similarity	0.6726	NPC473402
Remote Similarity	0.6726	NPC155506
Remote Similarity	0.6726	NPC317362
Remote Similarity	0.6726	NPC279871
Remote Similarity	0.6726	NPC318930
Remote Similarity	0.6711	NPC313663

Drug Structure

NPD8265 OpenBabel08211713002D 56 59 0 0 1 0 0 0 0 0999 V2000 0.8660 -0.5000 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 7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 0.5000 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 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 1.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 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 8.6603 5.0000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6603 4.0000 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 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 29 2 0 0 0 0 13 29 1 0 0 0 0 14 30 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 51 1 0 0 0 0 21 51 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 35 1 0 0 0 0 25 45 1 0 0 0 0 26 40 1 0 0 0 0 26 52 1 0 0 0 0 31 17 1 1 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 32 22 1 1 0 0 0 32 36 1 0 0 0 0 32 42 1 0 0 0 0 33 23 1 6 0 0 0 33 38 1 0 0 0 0 33 43 1 0 0 0 0 34 24 1 1 0 0 0 34 39 1 0 0 0 0 34 44 1 0 0 0 0 35 41 2 3 0 0 0 35 46 1 0 0 0 0 36 40 1 0 0 0 0 36 47 2 0 0 0 0 37 43 2 3 0 0 0 37 48 1 0 0 0 0 38 44 2 3 0 0 0 38 49 1 0 0 0 0 39 42 2 3 0 0 0 39 50 1 0 0 0 0 40 5 1 1 0 0 0 40 52 1 0 0 0 0 46 53 1 0 0 0 0 48 54 1 0 0 0 0 49 55 1 0 0 0 0 50 56 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001267
DrugBank	DB08889
ChEMBL	CHEMBL451887
IUPHAR/BPS	7420
PharmaGKB
KEGG Drug	D08880
PubChem CID	11556711
ChEBI	65347
CAS Number	868540-17-4

Drug Properties

Molecular Weight	719.43
ALogP	-0.009
MLogP	4.54
XLogP	8.276
HDA	12
HBD	4
Rotatable Bonds	29
TPSA	172.43
RO5 Violation	3