NPASS drugs

Drug Information

Drug ID:	NPD8407
Drug Name:	Ortataxel
Molecular Formula:	C44H57NO17
Canonical SMILES:	CC(C[C@@H]([C@H](C(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C)O)N=C(OC(C)(C)C)O)C
Standard InCHI:	InChI=1S/C44H57NO17/c1-20(2)17-25(45-38(53)61-40(6,7)8)29(49)37(52)57-30-21(3)28-31(56-22(4)46)33(50)42(11)26(48)18-27-43(19-55-27,60-23(5)47)32(42)35(58-36(51)24-15-13-12-14-16-24)44(41(28,9)10)34(30)59-39(54)62-44/h12-16,20,25-27,29-32,34-35,48-49H,17-19H2,1-11H3,(H,45,53)/t25-,26-,27+,29+,30+,31+,32-,34-,35-,42+,43-,44+/m0/s1
Standard InCHIKey:	BWKDAMBGCPRVPI-ZQRPHVBESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8407

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	172
0.1-0.2	750
0.2-0.3	1866
0.3-0.4	3698
0.4-0.5	7950
0.5-0.6	9558
0.6-0.7	6212
0.7-0.8	557
0.8-0.85	86
0.85-0.9	33
0.9-0.95	8
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	0.9302	NPC471623
High Similarity	0.9029	NPC471629
High Similarity	0.9029	NPC275170
High Similarity	0.9029	NPC473400
High Similarity	0.9029	NPC206211
High Similarity	0.9029	NPC324251
High Similarity	0.9029	NPC306001
High Similarity	0.9	NPC472391
High Similarity	0.8977	NPC33372
High Similarity	0.8977	NPC67246
High Similarity	0.8944	NPC472392
High Similarity	0.8944	NPC472375
High Similarity	0.892	NPC317882
High Similarity	0.892	NPC453583
High Similarity	0.892	NPC475336
High Similarity	0.892	NPC471754
High Similarity	0.892	NPC473300
High Similarity	0.8852	NPC116862
High Similarity	0.8798	NPC289383
High Similarity	0.8778	NPC471606
High Similarity	0.8778	NPC208553
High Similarity	0.8778	NPC181964
High Similarity	0.8729	NPC473558
High Similarity	0.8729	NPC473490
High Similarity	0.8722	NPC321072
High Similarity	0.8722	NPC215892
High Similarity	0.8722	NPC242662
High Similarity	0.8722	NPC191193
High Similarity	0.872	NPC219419
High Similarity	0.8698	NPC471493
High Similarity	0.8667	NPC259144
High Similarity	0.8667	NPC114357
High Similarity	0.8667	NPC155329
High Similarity	0.8606	NPC11588
High Similarity	0.8606	NPC134685
High Similarity	0.8606	NPC229545
High Similarity	0.8606	NPC248265
High Similarity	0.8571	NPC36607
High Similarity	0.8554	NPC21410
High Similarity	0.8554	NPC473670
High Similarity	0.8537	NPC91730
Intermediate Similarity	0.8485	NPC51602
Intermediate Similarity	0.8485	NPC471103
Intermediate Similarity	0.8485	NPC197037
Intermediate Similarity	0.8452	NPC472393
Intermediate Similarity	0.8415	NPC217918
Intermediate Similarity	0.8393	NPC217091
Intermediate Similarity	0.8393	NPC106895
Intermediate Similarity	0.8389	NPC327699
Intermediate Similarity	0.8333	NPC282239
Intermediate Similarity	0.8333	NPC102465
Intermediate Similarity	0.8274	NPC469477
Intermediate Similarity	0.8274	NPC133430
Intermediate Similarity	0.8242	NPC477737
Intermediate Similarity	0.8225	NPC472549
Intermediate Similarity	0.8208	NPC295408
Intermediate Similarity	0.8208	NPC150893
Intermediate Similarity	0.8208	NPC329960
Intermediate Similarity	0.8204	NPC7095
Intermediate Similarity	0.8187	NPC471102
Intermediate Similarity	0.8187	NPC469399
Intermediate Similarity	0.8182	NPC301946
Intermediate Similarity	0.8182	NPC127857
Intermediate Similarity	0.8182	NPC471107
Intermediate Similarity	0.8182	NPC471100
Intermediate Similarity	0.8182	NPC277053
Intermediate Similarity	0.8155	NPC101043
Intermediate Similarity	0.8155	NPC306799
Intermediate Similarity	0.815	NPC477190
Intermediate Similarity	0.815	NPC43304
Intermediate Similarity	0.815	NPC477188
Intermediate Similarity	0.8144	NPC60509
Intermediate Similarity	0.8144	NPC81698
Intermediate Similarity	0.8144	NPC250046
Intermediate Similarity	0.8129	NPC477735
Intermediate Similarity	0.8129	NPC469417
Intermediate Similarity	0.8121	NPC80895
Intermediate Similarity	0.8121	NPC38696
Intermediate Similarity	0.8121	NPC471912
Intermediate Similarity	0.8118	NPC228204
Intermediate Similarity	0.8118	NPC26033
Intermediate Similarity	0.8118	NPC5115
Intermediate Similarity	0.811	NPC34012
Intermediate Similarity	0.8107	NPC472548
Intermediate Similarity	0.8103	NPC66193
Intermediate Similarity	0.8095	NPC161239
Intermediate Similarity	0.8095	NPC254558
Intermediate Similarity	0.8095	NPC165260
Intermediate Similarity	0.8095	NPC470245
Intermediate Similarity	0.8095	NPC112216
Intermediate Similarity	0.8095	NPC473214
Intermediate Similarity	0.8095	NPC198455
Intermediate Similarity	0.8081	NPC477736
Intermediate Similarity	0.8079	NPC477471
Intermediate Similarity	0.8079	NPC477469
Intermediate Similarity	0.8079	NPC477466
Intermediate Similarity	0.8079	NPC477473
Intermediate Similarity	0.8059	NPC256142
Intermediate Similarity	0.8059	NPC237549
Intermediate Similarity	0.8059	NPC304876
Intermediate Similarity	0.8059	NPC257213
Intermediate Similarity	0.8059	NPC1173
Intermediate Similarity	0.8059	NPC158333
Intermediate Similarity	0.8059	NPC242262
Intermediate Similarity	0.8059	NPC472022
Intermediate Similarity	0.8059	NPC265395
Intermediate Similarity	0.8059	NPC472005
Intermediate Similarity	0.8059	NPC249471
Intermediate Similarity	0.8059	NPC473414
Intermediate Similarity	0.8059	NPC472030
Intermediate Similarity	0.8057	NPC471134
Intermediate Similarity	0.8047	NPC470153
Intermediate Similarity	0.8036	NPC476975
Intermediate Similarity	0.8036	NPC473215
Intermediate Similarity	0.8024	NPC469513
Intermediate Similarity	0.8024	NPC474935
Intermediate Similarity	0.8012	NPC473611
Intermediate Similarity	0.8012	NPC132599
Intermediate Similarity	0.8012	NPC112523
Intermediate Similarity	0.8012	NPC469730
Intermediate Similarity	0.8012	NPC473632
Intermediate Similarity	0.8012	NPC114410
Intermediate Similarity	0.8011	NPC61891
Intermediate Similarity	0.8	NPC322420
Intermediate Similarity	0.8	NPC477905
Intermediate Similarity	0.8	NPC182869
Intermediate Similarity	0.8	NPC472546
Intermediate Similarity	0.7977	NPC49297
Intermediate Similarity	0.7965	NPC11410
Intermediate Similarity	0.7953	NPC77719
Intermediate Similarity	0.7944	NPC469421
Intermediate Similarity	0.7939	NPC472576
Intermediate Similarity	0.7939	NPC27377
Intermediate Similarity	0.7939	NPC291599
Intermediate Similarity	0.7939	NPC16912
Intermediate Similarity	0.7939	NPC97947
Intermediate Similarity	0.7939	NPC118080
Intermediate Similarity	0.7939	NPC87448
Intermediate Similarity	0.7939	NPC41481
Intermediate Similarity	0.7921	NPC40138
Intermediate Similarity	0.7921	NPC469420
Intermediate Similarity	0.7919	NPC181924
Intermediate Similarity	0.7919	NPC469771
Intermediate Similarity	0.791	NPC325732
Intermediate Similarity	0.791	NPC324769
Intermediate Similarity	0.7907	NPC251139
Intermediate Similarity	0.7879	NPC275592
Intermediate Similarity	0.7879	NPC472547
Intermediate Similarity	0.7879	NPC90614
Intermediate Similarity	0.7879	NPC171207
Intermediate Similarity	0.7879	NPC100913
Intermediate Similarity	0.7879	NPC97667
Intermediate Similarity	0.7857	NPC70403
Intermediate Similarity	0.7857	NPC471104
Intermediate Similarity	0.7857	NPC29704
Intermediate Similarity	0.7857	NPC158663
Intermediate Similarity	0.7857	NPC171525
Intermediate Similarity	0.7857	NPC470159
Intermediate Similarity	0.7857	NPC472568
Intermediate Similarity	0.7857	NPC96903
Intermediate Similarity	0.7857	NPC472575
Intermediate Similarity	0.7857	NPC200471
Intermediate Similarity	0.7857	NPC177940
Intermediate Similarity	0.7857	NPC472572
Intermediate Similarity	0.7857	NPC469349
Intermediate Similarity	0.7857	NPC470157
Intermediate Similarity	0.7857	NPC174982
Intermediate Similarity	0.7857	NPC472571
Intermediate Similarity	0.7857	NPC184817
Intermediate Similarity	0.7857	NPC473088
Intermediate Similarity	0.7857	NPC476973
Intermediate Similarity	0.7841	NPC275477
Intermediate Similarity	0.7841	NPC55744
Intermediate Similarity	0.7836	NPC469415
Intermediate Similarity	0.7829	NPC477623
Intermediate Similarity	0.7803	NPC34066
Intermediate Similarity	0.7803	NPC469398
Intermediate Similarity	0.7803	NPC469422
Intermediate Similarity	0.7798	NPC70716
Intermediate Similarity	0.7798	NPC125106
Intermediate Similarity	0.7798	NPC57628
Intermediate Similarity	0.7798	NPC241951
Intermediate Similarity	0.7798	NPC95265
Intermediate Similarity	0.7798	NPC476974
Intermediate Similarity	0.7798	NPC95810
Intermediate Similarity	0.7798	NPC188865
Intermediate Similarity	0.7798	NPC470231
Intermediate Similarity	0.7798	NPC475759
Intermediate Similarity	0.7798	NPC25768
Intermediate Similarity	0.7798	NPC472570
Intermediate Similarity	0.7798	NPC475122
Intermediate Similarity	0.7798	NPC11685
Intermediate Similarity	0.7798	NPC470152
Intermediate Similarity	0.7798	NPC163719
Intermediate Similarity	0.7798	NPC472573
Intermediate Similarity	0.7798	NPC472569
Intermediate Similarity	0.7797	NPC478073
Intermediate Similarity	0.7791	NPC283875
Intermediate Similarity	0.7791	NPC22571
Intermediate Similarity	0.7791	NPC138641

Drug Structure

NPD8407 OpenBabel08211713022D 65 70 0 0 1 0 0 0 0 0999 V2000 -1.5686 -5.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -4.3755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9972 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 2.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4207 -3.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0780 -3.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4159 -4.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 3.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5139 3.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2165 1.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 2.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8738 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7835 2.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -4.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 -4.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0347 2.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 1.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4572 -3.3474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5511 -0.8955 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.8955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6321 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7467 -2.8022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6764 0.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8639 1.0073 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7756 0.4478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4161 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0603 1.3551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5438 1.3128 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5529 1.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9805 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 1.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 -3.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8566 2.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5511 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 -0.9915 2.0883 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2845 -3.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 1.8997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -1.7911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9193 -3.1449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 -0.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 0.2425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -0.6838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8781 -4.4377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -0.8955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7518 0.8904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 0.0639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 1.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 1.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 0.8650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8224 -3.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 -1.3433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 -4.0328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5886 -4.9829 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 40 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 10 41 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 15 24 2 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 43 1 0 0 0 0 19 55 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 46 2 0 0 0 0 22 56 1 0 0 0 0 23 47 2 0 0 0 0 23 60 1 0 0 0 0 24 36 1 0 0 0 0 25 17 1 6 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 42 1 6 0 0 0 26 48 1 0 0 0 0 27 43 1 6 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 41 1 0 0 0 0 29 37 1 6 0 0 0 29 49 1 0 0 0 0 30 34 1 0 0 0 0 30 57 1 6 0 0 0 31 33 1 0 0 0 0 31 56 1 6 0 0 0 32 35 1 0 0 0 0 32 42 1 6 0 0 0 32 43 1 0 0 0 0 33 42 1 0 0 0 0 33 50 2 0 0 0 0 34 44 1 1 0 0 0 34 59 1 0 0 0 0 35 44 1 1 0 0 0 35 58 1 0 0 0 0 36 51 2 0 0 0 0 36 58 1 0 0 0 0 37 52 2 0 0 0 0 37 57 1 0 0 0 0 38 45 2 3 0 0 0 38 53 1 0 0 0 0 38 61 1 0 0 0 0 39 54 2 0 0 0 0 39 59 1 0 0 0 0 39 62 1 0 0 0 0 40 61 1 0 0 0 0 41 44 1 0 0 0 0 42 11 1 6 0 0 0 43 60 1 1 0 0 0 44 62 1 1 0 0 0 48 63 1 0 0 0 0 49 64 1 0 0 0 0 53 65 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000584; DPR000050
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918412
ChEBI
CAS Number

Drug Properties

Molecular Weight	871.36
ALogP	1.4037
MLogP	4.32
XLogP	4.691
HDA	18
HBD	3
Rotatable Bonds	30
TPSA	249.31
RO5 Violation	2