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:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7296

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	201
0.1-0.2	917
0.2-0.3	2473
0.3-0.4	6487
0.4-0.5	7252
0.5-0.6	8039
0.6-0.7	5196
0.7-0.8	309
0.8-0.85	15
0.85-0.9	0
0.9-0.95	0
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC319549
Intermediate Similarity	0.8333	NPC165797
Intermediate Similarity	0.8315	NPC230098
Intermediate Similarity	0.8306	NPC475981
Intermediate Similarity	0.8306	NPC474746
Intermediate Similarity	0.8202	NPC301189
Intermediate Similarity	0.8202	NPC298186
Intermediate Similarity	0.8167	NPC57272
Intermediate Similarity	0.8148	NPC33256
Intermediate Similarity	0.8146	NPC476002
Intermediate Similarity	0.8142	NPC474745
Intermediate Similarity	0.8087	NPC474325
Intermediate Similarity	0.8077	NPC304675
Intermediate Similarity	0.8051	NPC80472
Intermediate Similarity	0.8033	NPC237044
Intermediate Similarity	0.8011	NPC474708
Intermediate Similarity	0.7956	NPC475845
Intermediate Similarity	0.7947	NPC94499
Intermediate Similarity	0.7901	NPC474324
Intermediate Similarity	0.7901	NPC57812
Intermediate Similarity	0.7838	NPC474470
Intermediate Similarity	0.7806	NPC286135
Intermediate Similarity	0.7802	NPC100566
Intermediate Similarity	0.7737	NPC162694
Intermediate Similarity	0.7735	NPC218614
Intermediate Similarity	0.7732	NPC475713
Intermediate Similarity	0.7732	NPC474432
Intermediate Similarity	0.7722	NPC4304
Intermediate Similarity	0.7705	NPC181653
Intermediate Similarity	0.7705	NPC190332
Intermediate Similarity	0.7704	NPC226652
Intermediate Similarity	0.7704	NPC120671
Intermediate Similarity	0.7704	NPC314100
Intermediate Similarity	0.7704	NPC72788
Intermediate Similarity	0.7696	NPC141440
Intermediate Similarity	0.7692	NPC215098
Intermediate Similarity	0.7692	NPC70290
Intermediate Similarity	0.7692	NPC73020
Intermediate Similarity	0.7692	NPC14622
Intermediate Similarity	0.7692	NPC46744
Intermediate Similarity	0.7692	NPC124302
Intermediate Similarity	0.765	NPC258128
Intermediate Similarity	0.7647	NPC35680
Intermediate Similarity	0.7638	NPC169605
Intermediate Similarity	0.7637	NPC320104
Intermediate Similarity	0.7626	NPC328700
Intermediate Similarity	0.7626	NPC119818
Intermediate Similarity	0.7626	NPC202771
Intermediate Similarity	0.7626	NPC2173
Intermediate Similarity	0.7617	NPC226708
Intermediate Similarity	0.7614	NPC474427
Intermediate Similarity	0.7609	NPC252960
Intermediate Similarity	0.7594	NPC49353
Intermediate Similarity	0.7592	NPC18306
Intermediate Similarity	0.7582	NPC76211
Intermediate Similarity	0.7581	NPC225597
Intermediate Similarity	0.7581	NPC477640
Intermediate Similarity	0.7581	NPC470739
Intermediate Similarity	0.7568	NPC290759
Intermediate Similarity	0.7568	NPC158148
Intermediate Similarity	0.7568	NPC82533
Intermediate Similarity	0.7568	NPC266176
Intermediate Similarity	0.7527	NPC311991
Intermediate Similarity	0.7527	NPC474953
Intermediate Similarity	0.7527	NPC474475
Intermediate Similarity	0.7514	NPC186316
Intermediate Similarity	0.7513	NPC15919
Intermediate Similarity	0.75	NPC187678
Intermediate Similarity	0.75	NPC180306
Intermediate Similarity	0.75	NPC235698
Intermediate Similarity	0.7486	NPC164082
Intermediate Similarity	0.7473	NPC475686
Intermediate Similarity	0.7473	NPC58766
Intermediate Similarity	0.7472	NPC477698
Intermediate Similarity	0.7459	NPC136757
Intermediate Similarity	0.745	NPC475747
Intermediate Similarity	0.7444	NPC56184
Intermediate Similarity	0.7444	NPC477699
Intermediate Similarity	0.7442	NPC14022
Intermediate Similarity	0.7419	NPC284842
Intermediate Similarity	0.7418	NPC38699
Intermediate Similarity	0.7411	NPC470646
Intermediate Similarity	0.7401	NPC3982
Intermediate Similarity	0.7394	NPC65403
Intermediate Similarity	0.7387	NPC267414
Intermediate Similarity	0.7385	NPC470642
Intermediate Similarity	0.7382	NPC99179
Intermediate Similarity	0.7382	NPC244554
Intermediate Similarity	0.7377	NPC478055
Intermediate Similarity	0.7377	NPC163635
Intermediate Similarity	0.7356	NPC147379
Intermediate Similarity	0.7345	NPC223185
Intermediate Similarity	0.7344	NPC474607
Intermediate Similarity	0.734	NPC75958
Intermediate Similarity	0.7337	NPC215829
Intermediate Similarity	0.7337	NPC97072
Intermediate Similarity	0.7333	NPC229882
Intermediate Similarity	0.7333	NPC166979
Intermediate Similarity	0.7333	NPC158635
Intermediate Similarity	0.733	NPC148693
Intermediate Similarity	0.733	NPC294790
Intermediate Similarity	0.733	NPC118633
Intermediate Similarity	0.7324	NPC475624
Intermediate Similarity	0.7323	NPC125924
Intermediate Similarity	0.732	NPC9867
Intermediate Similarity	0.7312	NPC152424
Intermediate Similarity	0.7312	NPC35345
Intermediate Similarity	0.7312	NPC100465
Intermediate Similarity	0.7308	NPC78733
Intermediate Similarity	0.7306	NPC102760
Intermediate Similarity	0.7306	NPC474650
Intermediate Similarity	0.7302	NPC477115
Intermediate Similarity	0.7293	NPC148898
Intermediate Similarity	0.7293	NPC223124
Intermediate Similarity	0.7292	NPC149285
Intermediate Similarity	0.7292	NPC475794
Intermediate Similarity	0.7288	NPC27159
Intermediate Similarity	0.7288	NPC15743
Intermediate Similarity	0.7283	NPC32373
Intermediate Similarity	0.7283	NPC237946
Intermediate Similarity	0.7283	NPC29727
Intermediate Similarity	0.7278	NPC293757
Intermediate Similarity	0.7278	NPC668
Intermediate Similarity	0.7278	NPC474965
Intermediate Similarity	0.7278	NPC477695
Intermediate Similarity	0.7278	NPC174512
Intermediate Similarity	0.7278	NPC125570
Intermediate Similarity	0.7273	NPC469815
Intermediate Similarity	0.7273	NPC469816
Intermediate Similarity	0.7263	NPC2314
Intermediate Similarity	0.7259	NPC63152
Intermediate Similarity	0.7258	NPC91634
Intermediate Similarity	0.7258	NPC150943
Intermediate Similarity	0.7258	NPC96593
Intermediate Similarity	0.7258	NPC268718
Intermediate Similarity	0.7243	NPC249274
Intermediate Similarity	0.7243	NPC19947
Intermediate Similarity	0.7243	NPC205167
Intermediate Similarity	0.7243	NPC207584
Intermediate Similarity	0.7231	NPC34780
Intermediate Similarity	0.7228	NPC254163
Intermediate Similarity	0.7228	NPC40389
Intermediate Similarity	0.7228	NPC78359
Intermediate Similarity	0.7228	NPC65490
Intermediate Similarity	0.7228	NPC129603
Intermediate Similarity	0.7228	NPC148014
Intermediate Similarity	0.7228	NPC315707
Intermediate Similarity	0.722	NPC11708
Intermediate Similarity	0.7219	NPC115624
Intermediate Similarity	0.7219	NPC231198
Intermediate Similarity	0.7219	NPC288149
Intermediate Similarity	0.7219	NPC247972
Intermediate Similarity	0.7213	NPC61604
Intermediate Similarity	0.7213	NPC245615
Intermediate Similarity	0.7213	NPC115466
Intermediate Similarity	0.7213	NPC299706
Intermediate Similarity	0.7204	NPC469654
Intermediate Similarity	0.7204	NPC469384
Intermediate Similarity	0.7204	NPC469479
Intermediate Similarity	0.7202	NPC27887
Intermediate Similarity	0.7202	NPC475244
Intermediate Similarity	0.72	NPC66909
Intermediate Similarity	0.7198	NPC303519
Intermediate Similarity	0.7198	NPC477700
Intermediate Similarity	0.7198	NPC13985
Intermediate Similarity	0.7198	NPC210642
Intermediate Similarity	0.7196	NPC475349
Intermediate Similarity	0.7196	NPC475442
Intermediate Similarity	0.7196	NPC475565
Intermediate Similarity	0.7196	NPC86469
Intermediate Similarity	0.7196	NPC475292
Intermediate Similarity	0.7196	NPC222531
Intermediate Similarity	0.7196	NPC474647
Intermediate Similarity	0.7191	NPC92693
Intermediate Similarity	0.7191	NPC218841
Intermediate Similarity	0.7189	NPC59028
Intermediate Similarity	0.7189	NPC92191
Intermediate Similarity	0.7184	NPC209229
Intermediate Similarity	0.7182	NPC145569
Intermediate Similarity	0.7182	NPC216223
Intermediate Similarity	0.7182	NPC223125
Intermediate Similarity	0.7175	NPC253722
Intermediate Similarity	0.7175	NPC40237
Intermediate Similarity	0.7175	NPC31751
Intermediate Similarity	0.7175	NPC151423
Intermediate Similarity	0.7175	NPC253481
Intermediate Similarity	0.7174	NPC30009
Intermediate Similarity	0.7174	NPC103197
Intermediate Similarity	0.7171	NPC476500
Intermediate Similarity	0.7166	NPC239818
Intermediate Similarity	0.7166	NPC119910
Intermediate Similarity	0.7166	NPC218471
Intermediate Similarity	0.7166	NPC59567
Intermediate Similarity	0.7165	NPC473562
Intermediate Similarity	0.7158	NPC306475
Intermediate Similarity	0.7151	NPC26353
Intermediate Similarity	0.7151	NPC163527
Intermediate Similarity	0.7151	NPC18402
Intermediate Similarity	0.7151	NPC115281
Intermediate Similarity	0.7151	NPC40920

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