NPASS drugs

Drug Information

Drug ID:	NPD7799
Drug Name:	TPI-1020
Molecular Formula:	C33H39NO10
Canonical SMILES:	CCCC1O[C@H]2[C@](O1)(C(=O)COC(=O)c1ccc(cc1)CON(=O)=O)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C
Standard InCHI:	InChI=1S/C33H39NO10/c1-4-5-28-43-27-15-24-23-11-10-21-14-22(35)12-13-31(21,2)29(23)25(36)16-32(24,3)33(27,44-28)26(37)18-41-30(38)20-8-6-19(7-9-20)17-42-34(39)40/h6-9,12-14,23-25,27-29,36H,4-5,10-11,15-18H2,1-3H3/t23-,24-,25-,27+,28?,29+,31-,32-,33+/m0/s1
Standard InCHIKey:	SYBXBIHWNMPDPT-PBCNJCODSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7799

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	258
0.1-0.2	998
0.2-0.3	1926
0.3-0.4	3526
0.4-0.5	6847
0.5-0.6	9043
0.6-0.7	7138
0.7-0.8	985
0.8-0.85	160
0.85-0.9	9
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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8634	NPC472657
High Similarity	0.8634	NPC472658
High Similarity	0.8606	NPC55744
High Similarity	0.8571	NPC102465
High Similarity	0.8571	NPC40138
High Similarity	0.8554	NPC150893
High Similarity	0.8554	NPC329960
High Similarity	0.8554	NPC295408
High Similarity	0.8537	NPC476784
Intermediate Similarity	0.8476	NPC469417

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Drug Structure

NPD7799 OpenBabel08211712032D 45 50 0 0 1 0 0 0 0 0999 V2000 -2.0976 2.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -2.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1273 -1.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 2.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0995 1.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 1.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5263 0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9001 -0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -0.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.2683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -3.6997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3488 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6538 1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -1.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0776 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9251 -0.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -1.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9488 -3.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -0.7585 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5526 -0.2683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5526 -2.2291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1775 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 0.7932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2038 0.9590 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4017 -1.7389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3488 -1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -2.2291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7036 -0.7585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9750 -0.1025 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8313 3.5559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -3.6997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -3.2095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 -2.6869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4326 4.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 3.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 -1.2031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2551 2.7627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 1.4492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -3.6997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 19 2 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 15 27 1 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 18 41 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 35 2 0 0 0 0 23 11 1 6 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 32 1 1 0 0 0 25 29 1 0 0 0 0 25 36 1 1 0 0 0 26 37 2 0 0 0 0 27 33 1 6 0 0 0 27 43 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 31 1 1 0 0 0 30 38 2 0 0 0 0 30 41 1 0 0 0 0 31 2 1 1 0 0 0 32 33 1 6 0 0 0 33 26 1 1 0 0 0 33 44 1 0 0 0 0 34 39 2 0 0 0 0 34 40 2 0 0 0 0 34 42 1 0 0 0 0 36 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004295
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	609.26
ALogP	-1.0375
MLogP	3.88
XLogP	4.699
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	154.18
RO5 Violation	0