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

Show entries

Search:

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

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

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