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

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Search:

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

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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