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 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8468

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	49949
0.1-0.2	156570
0.2-0.3	4952
0.3-0.4	172
0.4-0.5	94
0.5-0.6	3
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5149	NPC471623
Remote Similarity	0.5075	NPC102167
Remote Similarity	0.5075	NPC488127

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