NPASS drugs

Drug Information

Drug ID:	NPD7240
Drug Name:	Etoposide Phosphate
Molecular Formula:	C29H33O16P
Canonical SMILES:	COc1cc(cc(c1OP(=O)(O)O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
Standard InCHI:	InChI=1S/C29H33O16P/c1-11-38-9-20-27(42-11)23(30)24(31)29(43-20)44-25-14-7-17-16(40-10-41-17)6-13(14)21(22-15(25)8-39-28(22)32)12-4-18(36-2)26(19(5-12)37-3)45-46(33,34)35/h4-7,11,15,20-25,27,29-31H,8-10H2,1-3H3,(H2,33,34,35)/t11-,15+,20-,21-,22+,23-,24-,25-,27-,29+/m1/s1
Standard InCHIKey:	LIQODXNTTZAGID-OCBXBXKTSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7240

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	291
0.1-0.2	1117
0.2-0.3	2365
0.3-0.4	4764
0.4-0.5	6916
0.5-0.6	5220
0.6-0.7	6075
0.7-0.8	3870
0.8-0.85	231
0.85-0.9	25
0.9-0.95	15
0.95-1	1

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	0.9568	NPC306475
High Similarity	0.9441	NPC100465
High Similarity	0.9441	NPC152424
High Similarity	0.9394	NPC179240
High Similarity	0.939	NPC185498
High Similarity	0.9268	NPC222531
High Similarity	0.9207	NPC116759
High Similarity	0.9207	NPC14294
High Similarity	0.9202	NPC115624
High Similarity	0.9074	NPC237946

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Drug Structure

NPD7240 OpenBabel08211711362D 50 56 0 0 1 0 0 0 0 0999 V2000 -10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -7.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1962 -4.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5380 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5263 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8689 -0.7787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 -1.4173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -6.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2562 -6.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 12 2 0 0 0 0 4 18 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 14 2 0 0 0 0 7 17 1 0 0 0 0 8 39 1 0 0 0 0 9 38 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 1 1 6 0 0 0 11 38 1 0 0 0 0 11 42 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 8 1 1 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 26 2 0 0 0 0 18 36 1 0 0 0 0 19 26 1 0 0 0 0 19 37 1 0 0 0 0 20 9 1 1 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 12 1 6 0 0 0 21 22 1 0 0 0 0 22 28 1 6 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 30 1 1 0 0 0 24 29 1 0 0 0 0 24 31 1 6 0 0 0 25 44 1 1 0 0 0 26 45 1 0 0 0 0 27 42 1 6 0 0 0 28 32 2 0 0 0 0 28 39 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 1 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 33 46 1 0 0 0 0 33 49 1 0 0 0 0 34 46 1 0 0 0 0 34 50 1 0 0 0 0 35 46 2 0 0 0 0 45 46 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	668.15
ALogP	-2.5061
MLogP	2.78
XLogP	-1.03
HDA	11
HBD	4
Rotatable Bonds	14
TPSA	217.17
RO5 Violation	1