NPASS drugs

Drug Information

Drug ID:	NPD7296
Drug Name:	Omacetaxine Mepesuccinate
Molecular Formula:	C29H39NO9
Canonical SMILES:	COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O
Standard InCHI:	"InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1"
Standard InCHIKey:	HYFHYPWGAURHIV-JFIAXGOJSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7296

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	59709
0.1-0.2	148181
0.2-0.3	3721
0.3-0.4	72
0.4-0.5	10
0.5-0.6	8
0.6-0.7	8
0.7-0.8	15
0.8-0.85	1
0.85-0.9	4
0.9-0.95	5
0.95-1	6

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
High Similarity	1.0	NPC304341
High Similarity	1.0	NPC55530
High Similarity	1.0	NPC319549
High Similarity	1.0	NPC582871
High Similarity	1.0	NPC607304
High Similarity	1.0	NPC611916
High Similarity	0.9241	NPC268808
High Similarity	0.9241	NPC584655
High Similarity	0.9146	NPC493415
High Similarity	0.9146	NPC551663
High Similarity	0.9024	NPC538940
High Similarity	0.8916	NPC555640
High Similarity	0.878	NPC325967
High Similarity	0.878	NPC47452
High Similarity	0.878	NPC494098
Intermediate Similarity	0.8235	NPC536374
Intermediate Similarity	0.7976	NPC523126
Intermediate Similarity	0.7841	NPC493649
Intermediate Similarity	0.7791	NPC518961
Intermediate Similarity	0.7791	NPC596715
Intermediate Similarity	0.7667	NPC494519
Intermediate Similarity	0.75	NPC577334
Intermediate Similarity	0.7468	NPC160075
Intermediate Similarity	0.7444	NPC594066
Intermediate Similarity	0.7416	NPC133704
Intermediate Similarity	0.7416	NPC324846
Intermediate Similarity	0.7416	NPC526924
Intermediate Similarity	0.7333	NPC597711
Intermediate Similarity	0.7253	NPC523490
Intermediate Similarity	0.7065	NPC530680
Intermediate Similarity	0.7065	NPC563788
Remote Similarity	0.6957	NPC578559
Remote Similarity	0.6848	NPC562198
Remote Similarity	0.6703	NPC300095
Remote Similarity	0.6703	NPC513467
Remote Similarity	0.6667	NPC510721
Remote Similarity	0.6604	NPC540111
Remote Similarity	0.6604	NPC594995
Remote Similarity	0.6034	NPC562130
Remote Similarity	0.5465	NPC268151
Remote Similarity	0.5465	NPC325924
Remote Similarity	0.5465	NPC534252
Remote Similarity	0.5465	NPC570040
Remote Similarity	0.5347	NPC569290
Remote Similarity	0.5287	NPC72349
Remote Similarity	0.5287	NPC325652
Remote Similarity	0.5287	NPC493559

Drug Structure

NPD7296 OpenBabel08211711362D 41 45 0 0 1 0 0 0 0 0999 V2000 -7.5375 3.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1511 5.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1486 7.6089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 4.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7907 4.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 4.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6875 5.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4615 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9227 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 2.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 5.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 1.1235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4985 2.1195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3419 3.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 4.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4339 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2004 4.1452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.1744 5.8920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 4.1192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1771 3.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7133 3.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 3.4874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 6.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3569 2.6324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1772 3.3086 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2263 2.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 35 1 0 0 0 0 23 31 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 6 0 0 0 25 39 1 6 0 0 0 26 29 1 0 0 0 0 26 32 2 0 0 0 0 26 39 1 0 0 0 0 27 33 1 0 0 0 0 28 30 1 6 0 0 0 29 10 1 1 0 0 0 29 34 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001268
DrugBank	DB04865
ChEMBL	CHEMBL46286
IUPHAR/BPS	7454
PharmaGKB
KEGG Drug	D08956
PubChem CID	285033
ChEBI	71019
CAS Number	26833-87-4

Drug Properties

Molecular Weight	545.26
ALogP	-0.8768
MLogP	3.55
XLogP	2.029
HDA	8
HBD	2
Rotatable Bonds	17
TPSA	123.99
RO5 Violation	1