NPASS drugs

Drug Information

Drug ID:	NPD3833
Drug Name:	Obatoclax Mesylate
Molecular Formula:	C20H19N3O.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.COC1=CC(=N/C/1=Cc1[nH]c(cc1C)C)c1cc2c([nH]1)cccc2
Standard InCHI:	InChI=1S/C20H19N3O.CH4O3S/c1-12-8-13(2)21-16(12)10-19-20(24-3)11-18(23-19)17-9-14-6-4-5-7-15(14)22-17;1-5(2,3)4/h4-11,21-22H,1-3H3;1H3,(H,2,3,4)/b19-10-;
Standard InCHIKey:	ZFKXDVMHNXPEIY-PEZBNFGJSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3833

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	343
0.1-0.2	3609
0.2-0.3	10395
0.3-0.4	11755
0.4-0.5	2337
0.5-0.6	1256
0.6-0.7	953
0.7-0.8	234
0.8-0.85	7
0.85-0.9	1
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

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8618	NPC477815
Intermediate Similarity	0.8408	NPC8104
Intermediate Similarity	0.8214	NPC41174
Intermediate Similarity	0.8212	NPC242556
Intermediate Similarity	0.8141	NPC471458
Intermediate Similarity	0.8082	NPC475450
Intermediate Similarity	0.8	NPC124005
Intermediate Similarity	0.8	NPC37548
Intermediate Similarity	0.7987	NPC135141
Intermediate Similarity	0.7987	NPC92796
Intermediate Similarity	0.7986	NPC250361
Intermediate Similarity	0.7963	NPC470509
Intermediate Similarity	0.7945	NPC473587
Intermediate Similarity	0.7937	NPC473320
Intermediate Similarity	0.7911	NPC470507
Intermediate Similarity	0.7891	NPC22079
Intermediate Similarity	0.7891	NPC475428
Intermediate Similarity	0.7877	NPC473762
Intermediate Similarity	0.7838	NPC179365
Intermediate Similarity	0.7834	NPC105818
Intermediate Similarity	0.7834	NPC24678
Intermediate Similarity	0.7834	NPC53947
Intermediate Similarity	0.7799	NPC38736
Intermediate Similarity	0.7785	NPC473930
Intermediate Similarity	0.7771	NPC187951
Intermediate Similarity	0.7763	NPC104049
Intermediate Similarity	0.7756	NPC288838
Intermediate Similarity	0.7756	NPC129042
Intermediate Similarity	0.775	NPC184476
Intermediate Similarity	0.7702	NPC299594
Intermediate Similarity	0.7692	NPC314372
Intermediate Similarity	0.7692	NPC6093
Intermediate Similarity	0.7692	NPC159856
Intermediate Similarity	0.7682	NPC198988
Intermediate Similarity	0.7677	NPC190296
Intermediate Similarity	0.7674	NPC473189
Intermediate Similarity	0.7662	NPC469783
Intermediate Similarity	0.7662	NPC115611
Intermediate Similarity	0.7662	NPC469761
Intermediate Similarity	0.7662	NPC59084
Intermediate Similarity	0.7662	NPC469768
Intermediate Similarity	0.7662	NPC469767
Intermediate Similarity	0.7662	NPC469779
Intermediate Similarity	0.7662	NPC469784
Intermediate Similarity	0.7662	NPC2949
Intermediate Similarity	0.7662	NPC469780
Intermediate Similarity	0.7654	NPC18487
Intermediate Similarity	0.7632	NPC325252
Intermediate Similarity	0.7632	NPC218268
Intermediate Similarity	0.7613	NPC473868
Intermediate Similarity	0.7613	NPC469766
Intermediate Similarity	0.7613	NPC63157
Intermediate Similarity	0.7597	NPC73767
Intermediate Similarity	0.7593	NPC216643
Intermediate Similarity	0.7582	NPC84911
Intermediate Similarity	0.758	NPC470440
Intermediate Similarity	0.7548	NPC284635
Intermediate Similarity	0.7531	NPC285469
Intermediate Similarity	0.753	NPC49217
Intermediate Similarity	0.7516	NPC469763
Intermediate Similarity	0.7516	NPC469786
Intermediate Similarity	0.7516	NPC469760
Intermediate Similarity	0.7516	NPC259644
Intermediate Similarity	0.7516	NPC261195
Intermediate Similarity	0.7516	NPC469765
Intermediate Similarity	0.7516	NPC29886
Intermediate Similarity	0.7516	NPC25008
Intermediate Similarity	0.7516	NPC96102
Intermediate Similarity	0.7516	NPC73952
Intermediate Similarity	0.7515	NPC271734
Intermediate Similarity	0.7515	NPC311276
Intermediate Similarity	0.75	NPC229173
Intermediate Similarity	0.7484	NPC88097
Intermediate Similarity	0.7484	NPC110126
Intermediate Similarity	0.7484	NPC312092
Intermediate Similarity	0.7483	NPC82295
Intermediate Similarity	0.7469	NPC75540
Intermediate Similarity	0.7469	NPC211572
Intermediate Similarity	0.7469	NPC212376
Intermediate Similarity	0.7469	NPC70922
Intermediate Similarity	0.7469	NPC80597
Intermediate Similarity	0.7468	NPC105127
Intermediate Similarity	0.7468	NPC125746
Intermediate Similarity	0.7456	NPC34508
Intermediate Similarity	0.7439	NPC221786
Intermediate Similarity	0.7439	NPC474880
Intermediate Similarity	0.7439	NPC475990
Intermediate Similarity	0.7423	NPC469785
Intermediate Similarity	0.7423	NPC141353
Intermediate Similarity	0.7414	NPC284678
Intermediate Similarity	0.741	NPC476118
Intermediate Similarity	0.7396	NPC6982
Intermediate Similarity	0.7396	NPC470498
Intermediate Similarity	0.7378	NPC469762
Intermediate Similarity	0.7375	NPC471957
Intermediate Similarity	0.7375	NPC201380
Intermediate Similarity	0.7375	NPC179787
Intermediate Similarity	0.7375	NPC21605
Intermediate Similarity	0.7375	NPC477134
Intermediate Similarity	0.7372	NPC104483
Intermediate Similarity	0.7361	NPC81561
Intermediate Similarity	0.7356	NPC176127
Intermediate Similarity	0.7356	NPC117027
Intermediate Similarity	0.7349	NPC16667
Intermediate Similarity	0.7345	NPC242928
Intermediate Similarity	0.7337	NPC471943
Intermediate Similarity	0.7337	NPC474897
Intermediate Similarity	0.7329	NPC321911
Intermediate Similarity	0.7329	NPC2272
Intermediate Similarity	0.7326	NPC59269
Intermediate Similarity	0.7325	NPC279081
Intermediate Similarity	0.7314	NPC472294
Intermediate Similarity	0.7314	NPC84478
Intermediate Similarity	0.7312	NPC63545
Intermediate Similarity	0.7305	NPC271797
Intermediate Similarity	0.7305	NPC472587
Intermediate Similarity	0.7305	NPC40779
Intermediate Similarity	0.7305	NPC21174
Intermediate Similarity	0.7301	NPC200214
Intermediate Similarity	0.7292	NPC148140
Intermediate Similarity	0.7287	NPC473181
Intermediate Similarity	0.7284	NPC33421
Intermediate Similarity	0.7283	NPC270009
Intermediate Similarity	0.7273	NPC280290
Intermediate Similarity	0.7267	NPC288785
Intermediate Similarity	0.7267	NPC56618
Intermediate Similarity	0.7267	NPC469811
Intermediate Similarity	0.7256	NPC207726
Intermediate Similarity	0.7251	NPC161861
Intermediate Similarity	0.725	NPC204141
Intermediate Similarity	0.7249	NPC199667
Intermediate Similarity	0.7247	NPC46413
Intermediate Similarity	0.7247	NPC473666
Intermediate Similarity	0.7239	NPC470233
Intermediate Similarity	0.7219	NPC160105
Intermediate Similarity	0.7219	NPC49954
Intermediate Similarity	0.7219	NPC474561
Intermediate Similarity	0.7219	NPC109447
Intermediate Similarity	0.7215	NPC230002
Intermediate Similarity	0.7207	NPC76748
Intermediate Similarity	0.7202	NPC317105
Intermediate Similarity	0.72	NPC474798
Intermediate Similarity	0.72	NPC192270
Intermediate Similarity	0.7195	NPC26872
Intermediate Similarity	0.7195	NPC325903
Intermediate Similarity	0.7192	NPC54102
Intermediate Similarity	0.7192	NPC162689
Intermediate Similarity	0.7186	NPC131718
Intermediate Similarity	0.7182	NPC84853
Intermediate Similarity	0.7176	NPC63751
Intermediate Similarity	0.7176	NPC154293
Intermediate Similarity	0.7173	NPC94157
Intermediate Similarity	0.7173	NPC473180
Intermediate Similarity	0.7169	NPC76982
Intermediate Similarity	0.7169	NPC236711
Intermediate Similarity	0.7169	NPC26850
Intermediate Similarity	0.7167	NPC92111
Intermediate Similarity	0.7151	NPC102338
Intermediate Similarity	0.7151	NPC63199
Intermediate Similarity	0.7151	NPC111602
Intermediate Similarity	0.7151	NPC34271
Intermediate Similarity	0.7151	NPC296527
Intermediate Similarity	0.7151	NPC97525
Intermediate Similarity	0.7151	NPC196251
Intermediate Similarity	0.7143	NPC282231
Intermediate Similarity	0.7143	NPC198339
Intermediate Similarity	0.7143	NPC214106
Intermediate Similarity	0.7143	NPC91179
Intermediate Similarity	0.7135	NPC280548
Intermediate Similarity	0.7135	NPC19872
Intermediate Similarity	0.7134	NPC216713
Intermediate Similarity	0.7133	NPC122718
Intermediate Similarity	0.7126	NPC293472
Intermediate Similarity	0.7126	NPC67056
Intermediate Similarity	0.7126	NPC284775
Intermediate Similarity	0.712	NPC67288
Intermediate Similarity	0.711	NPC329688
Intermediate Similarity	0.711	NPC189812
Intermediate Similarity	0.7102	NPC314394
Intermediate Similarity	0.7101	NPC102423
Intermediate Similarity	0.7099	NPC143872
Intermediate Similarity	0.7095	NPC215519
Intermediate Similarity	0.7091	NPC200743
Intermediate Similarity	0.7088	NPC307963
Intermediate Similarity	0.7086	NPC233050
Intermediate Similarity	0.7086	NPC276540
Intermediate Similarity	0.7086	NPC141377
Intermediate Similarity	0.7086	NPC472443
Intermediate Similarity	0.7086	NPC176199
Intermediate Similarity	0.7086	NPC215795
Intermediate Similarity	0.7083	NPC44773
Intermediate Similarity	0.7083	NPC215584
Intermediate Similarity	0.7083	NPC279918
Intermediate Similarity	0.7081	NPC74413
Intermediate Similarity	0.7079	NPC15102
Intermediate Similarity	0.7076	NPC317430
Intermediate Similarity	0.7076	NPC201700
Intermediate Similarity	0.7073	NPC148592
Intermediate Similarity	0.7069	NPC280852
Intermediate Similarity	0.7066	NPC286427

Drug Structure

NPD3833 OpenBabel08211704332D 32 34 0 0 0 0 0 0 0 0999 V2000 4.0009 -2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -7.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7355 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 -6.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8695 -4.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -5.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -3.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -5.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -2.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 -2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4646 -5.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -5.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -4.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -5.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -2.2796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -4.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8768 -4.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -6.1188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2355 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2355 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2355 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2355 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2355 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 -3.2709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7355 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 16 1 0 0 0 0 10 19 2 0 0 0 0 11 18 1 0 0 0 0 11 20 2 0 0 0 0 12 16 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 25 29 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 28 29 2 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	317.15
ALogP	0.0186
MLogP	3.22
XLogP	4.551
HDA	4
HBD	2
Rotatable Bonds	6
TPSA	53.17
RO5 Violation	0