NPASS drugs

Drug Information

Drug ID:	NPD8468
Drug Name:	Tesetaxel
Molecular Formula:	C46H60FN3O13
Canonical SMILES:	CN(C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@@H]3[C@]([C@H]1[C@@H]([C@]1(C(C2=C(C)[C@@H](OC(=O)[C@@H]([C@H](c2ncccc2F)N=C(OC(C)(C)C)O)O)C1)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C)C
Standard InCHI:	InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1
Standard InCHIKey:	MODVSQKJJIBWPZ-VLLPJHQWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8468

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	283
0.1-0.2	1226
0.2-0.3	3174
0.3-0.4	8564
0.4-0.5	12381
0.5-0.6	4141
0.6-0.7	903
0.7-0.8	134
0.8-0.85	71
0.85-0.9	13
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
High Similarity	0.8578	NPC471977
High Similarity	0.8578	NPC470486
High Similarity	0.8578	NPC471190
High Similarity	0.8578	NPC475644
High Similarity	0.8533	NPC87152
High Similarity	0.8533	NPC475631
High Similarity	0.8533	NPC476110
High Similarity	0.8533	NPC475600
High Similarity	0.8527	NPC475498
High Similarity	0.8527	NPC475137
High Similarity	0.8509	NPC237702
High Similarity	0.8502	NPC292416
High Similarity	0.8502	NPC473689
Intermediate Similarity	0.8496	NPC475362
Intermediate Similarity	0.8489	NPC473506
Intermediate Similarity	0.8482	NPC76565
Intermediate Similarity	0.8472	NPC170751
Intermediate Similarity	0.8465	NPC244839
Intermediate Similarity	0.8465	NPC320324
Intermediate Similarity	0.8465	NPC30456
Intermediate Similarity	0.8465	NPC319880
Intermediate Similarity	0.8451	NPC146824
Intermediate Similarity	0.8421	NPC475596
Intermediate Similarity	0.8421	NPC475303
Intermediate Similarity	0.8393	NPC477912
Intermediate Similarity	0.8391	NPC327769
Intermediate Similarity	0.8391	NPC475406
Intermediate Similarity	0.837	NPC228377
Intermediate Similarity	0.837	NPC122968
Intermediate Similarity	0.837	NPC328186
Intermediate Similarity	0.837	NPC477787
Intermediate Similarity	0.8363	NPC473850
Intermediate Similarity	0.8355	NPC327904
Intermediate Similarity	0.8355	NPC38959
Intermediate Similarity	0.8341	NPC62367
Intermediate Similarity	0.834	NPC476090
Intermediate Similarity	0.8319	NPC57797
Intermediate Similarity	0.8319	NPC250807
Intermediate Similarity	0.8312	NPC35208
Intermediate Similarity	0.8304	NPC216428
Intermediate Similarity	0.8304	NPC301368
Intermediate Similarity	0.8304	NPC84815
Intermediate Similarity	0.8282	NPC477902
Intermediate Similarity	0.8282	NPC328154
Intermediate Similarity	0.8261	NPC316841
Intermediate Similarity	0.8259	NPC294579
Intermediate Similarity	0.8259	NPC144779
Intermediate Similarity	0.8251	NPC42678
Intermediate Similarity	0.8251	NPC477907
Intermediate Similarity	0.8251	NPC477909
Intermediate Similarity	0.8248	NPC253482
Intermediate Similarity	0.8246	NPC148860
Intermediate Similarity	0.8238	NPC471980
Intermediate Similarity	0.8214	NPC6981
Intermediate Similarity	0.8214	NPC475408
Intermediate Similarity	0.8214	NPC471016
Intermediate Similarity	0.8214	NPC471014
Intermediate Similarity	0.821	NPC124029
Intermediate Similarity	0.8194	NPC477911
Intermediate Similarity	0.8194	NPC477788
Intermediate Similarity	0.8194	NPC127720
Intermediate Similarity	0.8194	NPC127026
Intermediate Similarity	0.8182	NPC96801
Intermediate Similarity	0.8182	NPC150698
Intermediate Similarity	0.817	NPC470306
Intermediate Similarity	0.817	NPC477910
Intermediate Similarity	0.8155	NPC475426
Intermediate Similarity	0.8143	NPC475648
Intermediate Similarity	0.8142	NPC472555
Intermediate Similarity	0.813	NPC211920
Intermediate Similarity	0.8125	NPC319128
Intermediate Similarity	0.8125	NPC4421
Intermediate Similarity	0.8117	NPC472553
Intermediate Similarity	0.8103	NPC477906
Intermediate Similarity	0.8053	NPC206343
Intermediate Similarity	0.8053	NPC477908
Intermediate Similarity	0.8052	NPC475601
Intermediate Similarity	0.8044	NPC228331
Intermediate Similarity	0.8018	NPC212768
Intermediate Similarity	0.8018	NPC473089
Intermediate Similarity	0.8018	NPC473115
Intermediate Similarity	0.8018	NPC158020
Intermediate Similarity	0.8018	NPC75600
Intermediate Similarity	0.8018	NPC6576
Intermediate Similarity	0.7991	NPC477903
Intermediate Similarity	0.7991	NPC469748
Intermediate Similarity	0.7982	NPC304179
Intermediate Similarity	0.7982	NPC48042
Intermediate Similarity	0.7982	NPC472550
Intermediate Similarity	0.7965	NPC477900
Intermediate Similarity	0.7965	NPC264674
Intermediate Similarity	0.7965	NPC477899
Intermediate Similarity	0.7957	NPC235364
Intermediate Similarity	0.7937	NPC63041
Intermediate Similarity	0.7888	NPC26881
Intermediate Similarity	0.787	NPC477901
Intermediate Similarity	0.7846	NPC326930
Intermediate Similarity	0.7846	NPC475301
Intermediate Similarity	0.7817	NPC162812
Intermediate Similarity	0.78	NPC328928
Intermediate Similarity	0.7755	NPC476516
Intermediate Similarity	0.7754	NPC91125
Intermediate Similarity	0.7745	NPC14116
Intermediate Similarity	0.7745	NPC285411
Intermediate Similarity	0.7743	NPC472752
Intermediate Similarity	0.7742	NPC13603
Intermediate Similarity	0.7731	NPC238278
Intermediate Similarity	0.772	NPC473833
Intermediate Similarity	0.7719	NPC476467
Intermediate Similarity	0.7712	NPC311196
Intermediate Similarity	0.7712	NPC134384
Intermediate Similarity	0.7702	NPC53255
Intermediate Similarity	0.7702	NPC85879
Intermediate Similarity	0.7696	NPC30570
Intermediate Similarity	0.7689	NPC213143
Intermediate Similarity	0.766	NPC233727
Intermediate Similarity	0.7659	NPC471978
Intermediate Similarity	0.7655	NPC475835
Intermediate Similarity	0.7642	NPC292517
Intermediate Similarity	0.7623	NPC470279
Intermediate Similarity	0.7565	NPC111732
Intermediate Similarity	0.7565	NPC280473
Intermediate Similarity	0.7565	NPC323551
Intermediate Similarity	0.7561	NPC475533
Intermediate Similarity	0.7533	NPC309498
Intermediate Similarity	0.7532	NPC51008
Intermediate Similarity	0.7532	NPC41724
Intermediate Similarity	0.753	NPC324619
Intermediate Similarity	0.753	NPC475315
Intermediate Similarity	0.752	NPC476517
Intermediate Similarity	0.75	NPC471979
Intermediate Similarity	0.7489	NPC289086
Intermediate Similarity	0.745	NPC471015
Intermediate Similarity	0.7425	NPC274842
Intermediate Similarity	0.7422	NPC50997
Intermediate Similarity	0.7422	NPC160127
Intermediate Similarity	0.7414	NPC244856
Intermediate Similarity	0.7398	NPC37473
Intermediate Similarity	0.7397	NPC471004
Intermediate Similarity	0.7382	NPC306644
Intermediate Similarity	0.7382	NPC236424
Intermediate Similarity	0.7382	NPC165837
Intermediate Similarity	0.7379	NPC180668
Intermediate Similarity	0.7379	NPC148896
Intermediate Similarity	0.7379	NPC471013
Intermediate Similarity	0.7357	NPC328559
Intermediate Similarity	0.7357	NPC32451
Intermediate Similarity	0.7348	NPC156044
Intermediate Similarity	0.7331	NPC187494
Intermediate Similarity	0.7331	NPC319556
Intermediate Similarity	0.7313	NPC79223
Intermediate Similarity	0.7296	NPC470189
Intermediate Similarity	0.7296	NPC40919
Intermediate Similarity	0.7289	NPC109922
Intermediate Similarity	0.7262	NPC10904
Intermediate Similarity	0.7261	NPC25442
Intermediate Similarity	0.7261	NPC12944
Intermediate Similarity	0.7246	NPC207531
Intermediate Similarity	0.7246	NPC62844
Intermediate Similarity	0.7246	NPC193361
Intermediate Similarity	0.7241	NPC470190
Intermediate Similarity	0.7237	NPC472375
Intermediate Similarity	0.7237	NPC472392
Intermediate Similarity	0.7227	NPC476514
Intermediate Similarity	0.7225	NPC320748
Intermediate Similarity	0.7225	NPC324245
Intermediate Similarity	0.722	NPC235885
Intermediate Similarity	0.7217	NPC289383
Intermediate Similarity	0.7216	NPC472435
Intermediate Similarity	0.7207	NPC328798
Intermediate Similarity	0.7207	NPC325775
Intermediate Similarity	0.7205	NPC472391
Intermediate Similarity	0.72	NPC103230
Intermediate Similarity	0.7198	NPC472436
Intermediate Similarity	0.7188	NPC127647
Intermediate Similarity	0.7186	NPC116862
Intermediate Similarity	0.7175	NPC327699
Intermediate Similarity	0.7169	NPC471997
Intermediate Similarity	0.7167	NPC470280
Intermediate Similarity	0.7149	NPC141428
Intermediate Similarity	0.7149	NPC317672
Intermediate Similarity	0.7149	NPC59033
Intermediate Similarity	0.7119	NPC472762
Intermediate Similarity	0.7107	NPC475271
Intermediate Similarity	0.7105	NPC329024
Intermediate Similarity	0.7098	NPC182814
Intermediate Similarity	0.7095	NPC2395
Intermediate Similarity	0.709	NPC57690
Intermediate Similarity	0.7089	NPC317752
Intermediate Similarity	0.7083	NPC52254
Intermediate Similarity	0.7074	NPC149708
Intermediate Similarity	0.7046	NPC318299
Intermediate Similarity	0.7043	NPC123395
Intermediate Similarity	0.7042	NPC314270
Intermediate Similarity	0.7042	NPC82070
Intermediate Similarity	0.7036	NPC472434
Intermediate Similarity	0.7035	NPC471754
Intermediate Similarity	0.7035	NPC275170
Intermediate Similarity	0.7035	NPC206211
Intermediate Similarity	0.7035	NPC475336

Drug Structure

NPD8468 OpenBabel08211713022D 66 72 0 0 1 0 0 0 0 0999 V2000 -2.9717 -0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4213 5.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0815 4.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4251 5.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -3.0048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -3.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -0.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3387 -0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1077 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9628 -2.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -2.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 -3.6376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0279 8.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 7.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 1.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 7.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -1.3436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5698 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 -2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -2.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 6.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -0.9436 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 0.8879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8008 0.0689 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6097 -1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 6.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 4.5390 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7871 3.9984 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8395 -0.9988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7689 -0.4440 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3955 -0.2298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5391 -1.3016 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3219 -2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 3.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0162 4.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5410 4.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9831 -2.0706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7350 6.0988 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 6.8401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 4.1992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3387 0.0689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -3.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 4.3382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7814 -3.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 2.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9003 5.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -2.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8879 0.8879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 2.5776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -0.8141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 0.4300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -1.7652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.8577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 4.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8509 5.2185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6048 6.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -3.5888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 43 1 0 0 0 0 9 50 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 26 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 44 1 0 0 0 0 20 48 2 0 0 0 0 21 28 1 0 0 0 0 21 46 1 0 0 0 0 22 50 1 0 0 0 0 23 45 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 25 51 2 0 0 0 0 25 62 1 0 0 0 0 26 39 1 0 0 0 0 27 32 2 0 0 0 0 27 47 1 0 0 0 0 28 58 1 1 0 0 0 29 45 1 1 0 0 0 29 57 1 0 0 0 0 30 22 1 1 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 43 1 0 0 0 0 32 33 1 0 0 0 0 32 48 1 0 0 0 0 33 34 1 0 0 0 0 33 49 1 1 0 0 0 34 40 1 1 0 0 0 34 52 1 0 0 0 0 35 31 1 1 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 36 44 1 1 0 0 0 36 45 1 0 0 0 0 37 44 1 1 0 0 0 37 60 1 0 0 0 0 38 46 1 6 0 0 0 38 61 1 0 0 0 0 39 53 2 0 0 0 0 39 61 1 0 0 0 0 40 54 2 0 0 0 0 40 58 1 0 0 0 0 41 49 2 3 0 0 0 41 55 1 0 0 0 0 41 63 1 0 0 0 0 42 63 1 0 0 0 0 43 46 1 0 0 0 0 44 8 1 1 0 0 0 45 62 1 6 0 0 0 46 56 1 6 0 0 0 52 64 1 0 0 0 0 55 65 1 0 0 0 0 56 66 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002591
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918574
ChEBI
CAS Number

Drug Properties

Molecular Weight	881.41
ALogP	1.4687
MLogP	4.65
XLogP	5.466
HDA	16
HBD	3
Rotatable Bonds	29
TPSA	205
RO5 Violation	3