NPASS drugs

Drug Information

Drug ID:	NPD8435
Drug Name:	Cabazitaxel
Molecular Formula:	C45H57NO14
Canonical SMILES:	CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)N=C(OC(C)(C)C)O)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
Standard InCHI:	InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
Standard InCHIKey:	BMQGVNUXMIRLCK-OAGWZNDDSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD8435

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	181
0.1-0.2	795
0.2-0.3	1861
0.3-0.4	3979
0.4-0.5	8210
0.5-0.6	9932
0.6-0.7	5420
0.7-0.8	425
0.8-0.85	56
0.85-0.9	1
0.9-0.95	16
0.95-1	14

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	1.0	NPC471623
High Similarity	0.9708	NPC306001
High Similarity	0.9708	NPC275170
High Similarity	0.9708	NPC473400
High Similarity	0.9708	NPC324251
High Similarity	0.9708	NPC471629
High Similarity	0.9708	NPC206211
High Similarity	0.9651	NPC67246
High Similarity	0.9651	NPC33372
High Similarity	0.9593	NPC473300
High Similarity	0.9593	NPC475336
High Similarity	0.9593	NPC317882
High Similarity	0.9593	NPC471754
High Similarity	0.9593	NPC453583
High Similarity	0.9438	NPC472391
High Similarity	0.9432	NPC181964
High Similarity	0.9432	NPC208553
High Similarity	0.9432	NPC471606
High Similarity	0.9382	NPC472375
High Similarity	0.9382	NPC472392
High Similarity	0.9379	NPC473558
High Similarity	0.9375	NPC321072
High Similarity	0.9375	NPC215892
High Similarity	0.9375	NPC242662
High Similarity	0.9375	NPC191193
High Similarity	0.9282	NPC116862
High Similarity	0.927	NPC473490
High Similarity	0.9227	NPC289383
High Similarity	0.9213	NPC36607
High Similarity	0.9034	NPC327699
High Similarity	0.8512	NPC219419
Intermediate Similarity	0.8497	NPC471493
Intermediate Similarity	0.8462	NPC114357
Intermediate Similarity	0.8462	NPC155329
Intermediate Similarity	0.8462	NPC259144
Intermediate Similarity	0.8402	NPC11588
Intermediate Similarity	0.8402	NPC134685
Intermediate Similarity	0.8402	NPC229545
Intermediate Similarity	0.8402	NPC248265
Intermediate Similarity	0.8363	NPC472393
Intermediate Similarity	0.8333	NPC91730
Intermediate Similarity	0.8304	NPC217091
Intermediate Similarity	0.8304	NPC106895
Intermediate Similarity	0.8284	NPC197037
Intermediate Similarity	0.8246	NPC282239
Intermediate Similarity	0.8246	NPC21410
Intermediate Similarity	0.8246	NPC473670
Intermediate Similarity	0.8246	NPC228204
Intermediate Similarity	0.8246	NPC26033
Intermediate Similarity	0.8225	NPC7095
Intermediate Similarity	0.8214	NPC217918
Intermediate Similarity	0.8187	NPC265395
Intermediate Similarity	0.8187	NPC472005
Intermediate Similarity	0.8187	NPC158333
Intermediate Similarity	0.8187	NPC237549
Intermediate Similarity	0.8187	NPC256142
Intermediate Similarity	0.8187	NPC473414
Intermediate Similarity	0.8187	NPC472030
Intermediate Similarity	0.8187	NPC242262
Intermediate Similarity	0.8187	NPC304876
Intermediate Similarity	0.8187	NPC257213
Intermediate Similarity	0.8187	NPC249471
Intermediate Similarity	0.8187	NPC1173
Intermediate Similarity	0.8187	NPC472022
Intermediate Similarity	0.8176	NPC471103
Intermediate Similarity	0.8176	NPC101043
Intermediate Similarity	0.8176	NPC51602
Intermediate Similarity	0.8176	NPC306799
Intermediate Similarity	0.8166	NPC60509
Intermediate Similarity	0.8166	NPC81698
Intermediate Similarity	0.8166	NPC250046
Intermediate Similarity	0.814	NPC472549
Intermediate Similarity	0.814	NPC112523
Intermediate Similarity	0.814	NPC114410
Intermediate Similarity	0.8118	NPC165260
Intermediate Similarity	0.8118	NPC112216
Intermediate Similarity	0.8118	NPC161239
Intermediate Similarity	0.8118	NPC198455
Intermediate Similarity	0.8103	NPC471102
Intermediate Similarity	0.8095	NPC127857
Intermediate Similarity	0.8081	NPC77719
Intermediate Similarity	0.8046	NPC469771
Intermediate Similarity	0.8023	NPC472548
Intermediate Similarity	0.8012	NPC470245
Intermediate Similarity	0.8012	NPC254558
Intermediate Similarity	0.8012	NPC473214
Intermediate Similarity	0.8	NPC469399
Intermediate Similarity	0.7965	NPC470153
Intermediate Similarity	0.7953	NPC473215
Intermediate Similarity	0.7953	NPC476975
Intermediate Similarity	0.7944	NPC102465
Intermediate Similarity	0.7943	NPC469417
Intermediate Similarity	0.7941	NPC474935
Intermediate Similarity	0.7931	NPC473632
Intermediate Similarity	0.7931	NPC469730
Intermediate Similarity	0.7931	NPC132599
Intermediate Similarity	0.7931	NPC473611
Intermediate Similarity	0.7929	NPC38696
Intermediate Similarity	0.7921	NPC66193
Intermediate Similarity	0.7919	NPC477905
Intermediate Similarity	0.7917	NPC34012
Intermediate Similarity	0.7917	NPC182869
Intermediate Similarity	0.7882	NPC471107
Intermediate Similarity	0.7882	NPC471100
Intermediate Similarity	0.7882	NPC301946
Intermediate Similarity	0.7882	NPC277053
Intermediate Similarity	0.7877	NPC471134
Intermediate Similarity	0.7833	NPC61891
Intermediate Similarity	0.7824	NPC471912
Intermediate Similarity	0.7824	NPC80895
Intermediate Similarity	0.7821	NPC295408
Intermediate Similarity	0.7821	NPC329960
Intermediate Similarity	0.7821	NPC150893
Intermediate Similarity	0.7809	NPC476077
Intermediate Similarity	0.7802	NPC477469
Intermediate Similarity	0.7802	NPC477473
Intermediate Similarity	0.7802	NPC477466
Intermediate Similarity	0.7802	NPC477471
Intermediate Similarity	0.7778	NPC472572
Intermediate Similarity	0.7778	NPC471104
Intermediate Similarity	0.7778	NPC158663
Intermediate Similarity	0.7778	NPC184817
Intermediate Similarity	0.7778	NPC472571
Intermediate Similarity	0.7778	NPC473088
Intermediate Similarity	0.7778	NPC70403
Intermediate Similarity	0.7778	NPC200471
Intermediate Similarity	0.7778	NPC470157
Intermediate Similarity	0.7778	NPC174982
Intermediate Similarity	0.7778	NPC171525
Intermediate Similarity	0.7778	NPC472575
Intermediate Similarity	0.7778	NPC29704
Intermediate Similarity	0.7778	NPC476973
Intermediate Similarity	0.7778	NPC470159
Intermediate Similarity	0.7778	NPC469349
Intermediate Similarity	0.7778	NPC472568
Intermediate Similarity	0.7778	NPC96903
Intermediate Similarity	0.7778	NPC177940
Intermediate Similarity	0.7771	NPC469477
Intermediate Similarity	0.7771	NPC133430
Intermediate Similarity	0.7747	NPC40138
Intermediate Similarity	0.7733	NPC94602
Intermediate Similarity	0.7733	NPC477737
Intermediate Similarity	0.7727	NPC5115
Intermediate Similarity	0.7719	NPC11685
Intermediate Similarity	0.7719	NPC163719
Intermediate Similarity	0.7719	NPC70716
Intermediate Similarity	0.7719	NPC188865
Intermediate Similarity	0.7719	NPC125106
Intermediate Similarity	0.7719	NPC95810
Intermediate Similarity	0.7719	NPC57628
Intermediate Similarity	0.7719	NPC475759
Intermediate Similarity	0.7719	NPC241951
Intermediate Similarity	0.7719	NPC476974
Intermediate Similarity	0.7719	NPC472573
Intermediate Similarity	0.7719	NPC472570
Intermediate Similarity	0.7719	NPC470231
Intermediate Similarity	0.7719	NPC470152
Intermediate Similarity	0.7719	NPC95265
Intermediate Similarity	0.7719	NPC475122
Intermediate Similarity	0.7719	NPC472569
Intermediate Similarity	0.7719	NPC25768
Intermediate Similarity	0.7706	NPC472546
Intermediate Similarity	0.7684	NPC11410
Intermediate Similarity	0.7676	NPC469421
Intermediate Similarity	0.7674	NPC473541
Intermediate Similarity	0.7674	NPC472556
Intermediate Similarity	0.7667	NPC275477
Intermediate Similarity	0.7667	NPC477188
Intermediate Similarity	0.7667	NPC477190
Intermediate Similarity	0.7667	NPC43304
Intermediate Similarity	0.7667	NPC55744
Intermediate Similarity	0.7667	NPC253738
Intermediate Similarity	0.7661	NPC477894
Intermediate Similarity	0.7661	NPC163087
Intermediate Similarity	0.765	NPC469420
Intermediate Similarity	0.7647	NPC27377
Intermediate Similarity	0.7647	NPC97947
Intermediate Similarity	0.7647	NPC87448
Intermediate Similarity	0.7647	NPC16912
Intermediate Similarity	0.7647	NPC224491
Intermediate Similarity	0.7647	NPC118080
Intermediate Similarity	0.7647	NPC41481
Intermediate Similarity	0.7647	NPC472576
Intermediate Similarity	0.7647	NPC291599
Intermediate Similarity	0.7647	NPC213567
Intermediate Similarity	0.7644	NPC266265
Intermediate Similarity	0.7644	NPC270590
Intermediate Similarity	0.7644	NPC301556
Intermediate Similarity	0.7644	NPC471101
Intermediate Similarity	0.7644	NPC92293
Intermediate Similarity	0.764	NPC477735
Intermediate Similarity	0.7637	NPC30171
Intermediate Similarity	0.7627	NPC34066
Intermediate Similarity	0.7627	NPC251139
Intermediate Similarity	0.7626	NPC314941
Intermediate Similarity	0.7624	NPC322420
Intermediate Similarity	0.7616	NPC260194
Intermediate Similarity	0.7609	NPC120667
Intermediate Similarity	0.7609	NPC278272
Intermediate Similarity	0.76	NPC315889

Drug Structure

NPD8435 OpenBabel08211713022D 63 68 0 0 1 0 0 0 0 0999 V2000 -3.0315 -0.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -1.9214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6238 3.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8286 1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6075 3.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -3.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5312 -3.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2222 -0.8368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 2.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -1.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0805 0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0828 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9622 1.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3619 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -3.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 -0.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6334 -3.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -2.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 1.3587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 -1.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4068 0.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -0.9626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5688 0.9058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 0.9058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6622 -1.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 1.2430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8514 0.6916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8966 -1.0189 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7844 -0.4529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4438 -0.2344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -1.3278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3887 -2.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 1.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 2.6924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7258 2.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8778 -2.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -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 -1.0029 -2.1122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4517 2.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -3.9057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9696 -0.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -3.3561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8963 1.9362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 3.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6807 -2.9588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 1.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 -0.9006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.9058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5774 -0.0646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 -1.8007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2344 -0.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 2.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8064 -0.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7707 4.1418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -3.6610 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 41 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 42 1 0 0 0 0 9 54 1 0 0 0 0 10 55 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 26 2 0 0 0 0 18 26 1 0 0 0 0 19 27 2 0 0 0 0 20 27 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 22 28 1 0 0 0 0 22 45 1 0 0 0 0 23 44 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 31 2 0 0 0 0 25 47 2 0 0 0 0 25 59 1 0 0 0 0 26 32 1 0 0 0 0 27 38 1 0 0 0 0 28 57 1 1 0 0 0 29 43 1 1 0 0 0 29 54 1 0 0 0 0 30 44 1 1 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 42 1 0 0 0 0 32 33 1 0 0 0 0 32 46 1 6 0 0 0 33 39 1 6 0 0 0 33 48 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 1 0 0 0 35 37 1 0 0 0 0 35 43 1 1 0 0 0 35 44 1 0 0 0 0 36 43 1 0 0 0 0 36 49 2 0 0 0 0 37 45 1 6 0 0 0 37 58 1 0 0 0 0 38 50 2 0 0 0 0 38 58 1 0 0 0 0 39 51 2 0 0 0 0 39 57 1 0 0 0 0 40 46 2 3 0 0 0 40 52 1 0 0 0 0 40 60 1 0 0 0 0 41 60 1 0 0 0 0 42 45 1 0 0 0 0 43 8 1 1 0 0 0 44 59 1 6 0 0 0 45 53 1 6 0 0 0 48 61 1 0 0 0 0 52 62 1 0 0 0 0 53 63 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000502
DrugBank	DB06772
ChEMBL	CHEMBL1201748
IUPHAR/BPS	6798
PharmaGKB	PA165958401
KEGG Drug	D09755
PubChem CID	9854073
ChEBI	63584
CAS Number	183133-96-2

Drug Properties

Molecular Weight	835.38
ALogP	0.3991
MLogP	4.76
XLogP	5.659
HDA	15
HBD	3
Rotatable Bonds	28
TPSA	205.94
RO5 Violation	3