NPASS drugs

Drug Information

Drug ID:	NPD1227
Drug Name:	Indisulam
Molecular Formula:	C14H12ClN3O4S2
Canonical SMILES:	Clc1c[nH]c2c1cccc2NS(=O)(=O)c1ccc(cc1)S(=O)(=O)N
Standard InCHI:	InChI=1S/C14H12ClN3O4S2/c15-12-8-17-14-11(12)2-1-3-13(14)18-24(21,22)10-6-4-9(5-7-10)23(16,19)20/h1-8,17-18H,(H2,16,19,20)
Standard InCHIKey:	SETFNECMODOHTO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1227

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	931
0.1-0.2	11455
0.2-0.3	13011
0.3-0.4	2606
0.4-0.5	1305
0.5-0.6	1087
0.6-0.7	421
0.7-0.8	74
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7661	NPC469811
Intermediate Similarity	0.7616	NPC321911
Intermediate Similarity	0.7602	NPC63545
Intermediate Similarity	0.7586	NPC325903
Intermediate Similarity	0.7558	NPC179787
Intermediate Similarity	0.7558	NPC201380
Intermediate Similarity	0.7485	NPC96102
Intermediate Similarity	0.7455	NPC82295
Intermediate Similarity	0.744	NPC105127
Intermediate Similarity	0.744	NPC84911
Intermediate Similarity	0.7416	NPC477591
Intermediate Similarity	0.7399	NPC288838
Intermediate Similarity	0.7381	NPC261195
Intermediate Similarity	0.7381	NPC29886
Intermediate Similarity	0.736	NPC236711
Intermediate Similarity	0.7356	NPC471957
Intermediate Similarity	0.7353	NPC73767
Intermediate Similarity	0.7353	NPC110126
Intermediate Similarity	0.733	NPC216713
Intermediate Similarity	0.733	NPC470823
Intermediate Similarity	0.7326	NPC314919
Intermediate Similarity	0.7326	NPC190296
Intermediate Similarity	0.731	NPC469767
Intermediate Similarity	0.731	NPC469779
Intermediate Similarity	0.731	NPC469780
Intermediate Similarity	0.731	NPC469761
Intermediate Similarity	0.731	NPC469768
Intermediate Similarity	0.731	NPC469784
Intermediate Similarity	0.731	NPC279081
Intermediate Similarity	0.731	NPC469783
Intermediate Similarity	0.7306	NPC315617
Intermediate Similarity	0.7306	NPC316359
Intermediate Similarity	0.7293	NPC317105
Intermediate Similarity	0.7278	NPC122141
Intermediate Similarity	0.7278	NPC470204
Intermediate Similarity	0.7273	NPC53947
Intermediate Similarity	0.7267	NPC469766
Intermediate Similarity	0.7241	NPC159856
Intermediate Similarity	0.7241	NPC314372
Intermediate Similarity	0.7238	NPC470203
Intermediate Similarity	0.7216	NPC314058
Intermediate Similarity	0.7216	NPC316018
Intermediate Similarity	0.7209	NPC230002
Intermediate Similarity	0.7207	NPC115049
Intermediate Similarity	0.7207	NPC476464
Intermediate Similarity	0.72	NPC143872
Intermediate Similarity	0.7191	NPC200214
Intermediate Similarity	0.7167	NPC286427
Intermediate Similarity	0.7167	NPC469897
Intermediate Similarity	0.7127	NPC92796
Intermediate Similarity	0.7127	NPC56765
Intermediate Similarity	0.7127	NPC41257
Intermediate Similarity	0.7127	NPC206819
Intermediate Similarity	0.7127	NPC135141
Intermediate Similarity	0.7127	NPC318065
Intermediate Similarity	0.711	NPC115611
Intermediate Similarity	0.7088	NPC44773
Intermediate Similarity	0.7088	NPC215584
Intermediate Similarity	0.7079	NPC24678
Intermediate Similarity	0.7079	NPC105818
Intermediate Similarity	0.7076	NPC325252
Intermediate Similarity	0.7072	NPC216643
Intermediate Similarity	0.7069	NPC476454
Intermediate Similarity	0.7068	NPC83381
Intermediate Similarity	0.7065	NPC274229
Intermediate Similarity	0.7033	NPC474791
Intermediate Similarity	0.7018	NPC198988
Intermediate Similarity	0.7	NPC469763
Intermediate Similarity	0.7	NPC25008
Intermediate Similarity	0.7	NPC73952
Intermediate Similarity	0.7	NPC469765
Intermediate Similarity	0.7	NPC469786
Intermediate Similarity	0.7	NPC469760
Intermediate Similarity	0.7	NPC259644
Remote Similarity	0.6995	NPC279918
Remote Similarity	0.6989	NPC63751
Remote Similarity	0.6978	NPC469762
Remote Similarity	0.6977	NPC218268
Remote Similarity	0.6966	NPC470111
Remote Similarity	0.6961	NPC80597
Remote Similarity	0.6961	NPC212376
Remote Similarity	0.6961	NPC70922
Remote Similarity	0.6961	NPC211572
Remote Similarity	0.6961	NPC75540
Remote Similarity	0.6957	NPC225018
Remote Similarity	0.6957	NPC282231
Remote Similarity	0.6952	NPC194411
Remote Similarity	0.6952	NPC97343
Remote Similarity	0.6947	NPC248454
Remote Similarity	0.6946	NPC250361
Remote Similarity	0.6936	NPC125746
Remote Similarity	0.6923	NPC469785
Remote Similarity	0.6919	NPC90723
Remote Similarity	0.6915	NPC82331
Remote Similarity	0.6914	NPC284635
Remote Similarity	0.691	NPC316069
Remote Similarity	0.6906	NPC141926
Remote Similarity	0.6895	NPC474958
Remote Similarity	0.6895	NPC280852
Remote Similarity	0.6882	NPC22079
Remote Similarity	0.6875	NPC164228
Remote Similarity	0.6868	NPC34844
Remote Similarity	0.6864	NPC473762
Remote Similarity	0.6859	NPC68354
Remote Similarity	0.6857	NPC88097
Remote Similarity	0.6851	NPC470233
Remote Similarity	0.6845	NPC54988
Remote Similarity	0.6845	NPC49954
Remote Similarity	0.6845	NPC160105
Remote Similarity	0.6845	NPC474561
Remote Similarity	0.6842	NPC37423
Remote Similarity	0.6842	NPC275305
Remote Similarity	0.6828	NPC311276
Remote Similarity	0.6825	NPC470498
Remote Similarity	0.6824	NPC473587
Remote Similarity	0.6811	NPC131718
Remote Similarity	0.6807	NPC41174
Remote Similarity	0.6804	NPC163055
Remote Similarity	0.6796	NPC148592
Remote Similarity	0.6784	NPC475428
Remote Similarity	0.6771	NPC59269
Remote Similarity	0.6766	NPC46358
Remote Similarity	0.6765	NPC469308
Remote Similarity	0.6761	NPC315348
Remote Similarity	0.6761	NPC32002
Remote Similarity	0.676	NPC285731
Remote Similarity	0.676	NPC204141
Remote Similarity	0.676	NPC470440
Remote Similarity	0.6757	NPC230869
Remote Similarity	0.6753	NPC307191
Remote Similarity	0.6753	NPC191415
Remote Similarity	0.6744	NPC179365
Remote Similarity	0.6744	NPC475450
Remote Similarity	0.6738	NPC478184
Remote Similarity	0.6738	NPC40779
Remote Similarity	0.6736	NPC11126
Remote Similarity	0.6736	NPC176199
Remote Similarity	0.6736	NPC215795
Remote Similarity	0.672	NPC201700
Remote Similarity	0.6718	NPC102755
Remote Similarity	0.6718	NPC48938
Remote Similarity	0.6705	NPC169433
Remote Similarity	0.6705	NPC473930
Remote Similarity	0.6702	NPC280864
Remote Similarity	0.6702	NPC314603
Remote Similarity	0.6702	NPC17751
Remote Similarity	0.6702	NPC477611
Remote Similarity	0.6701	NPC62749
Remote Similarity	0.6701	NPC94752
Remote Similarity	0.6686	NPC282398
Remote Similarity	0.6684	NPC284678
Remote Similarity	0.6684	NPC284775
Remote Similarity	0.6684	NPC91895
Remote Similarity	0.6667	NPC471579
Remote Similarity	0.6667	NPC312092
Remote Similarity	0.6667	NPC470677
Remote Similarity	0.6667	NPC293487
Remote Similarity	0.6667	NPC49217
Remote Similarity	0.665	NPC15102
Remote Similarity	0.665	NPC99939
Remote Similarity	0.665	NPC308931
Remote Similarity	0.6649	NPC102423
Remote Similarity	0.6649	NPC194640
Remote Similarity	0.6648	NPC150259
Remote Similarity	0.6648	NPC251722
Remote Similarity	0.6648	NPC314102
Remote Similarity	0.6634	NPC294693
Remote Similarity	0.6632	NPC78020
Remote Similarity	0.6632	NPC224764
Remote Similarity	0.6629	NPC2949
Remote Similarity	0.6629	NPC59084
Remote Similarity	0.6627	NPC27740
Remote Similarity	0.6617	NPC324149
Remote Similarity	0.6615	NPC313791
Remote Similarity	0.6613	NPC316910
Remote Similarity	0.6612	NPC33421
Remote Similarity	0.6612	NPC40070
Remote Similarity	0.6604	NPC31385
Remote Similarity	0.6604	NPC75726
Remote Similarity	0.6604	NPC110602
Remote Similarity	0.6599	NPC228835
Remote Similarity	0.6598	NPC240088
Remote Similarity	0.6598	NPC473380
Remote Similarity	0.6595	NPC476219
Remote Similarity	0.6595	NPC476297
Remote Similarity	0.6592	NPC63157
Remote Similarity	0.6592	NPC473868
Remote Similarity	0.6584	NPC326422
Remote Similarity	0.658	NPC149155
Remote Similarity	0.658	NPC293216
Remote Similarity	0.658	NPC203468
Remote Similarity	0.658	NPC110500
Remote Similarity	0.6578	NPC474880
Remote Similarity	0.6578	NPC475990
Remote Similarity	0.6578	NPC221786
Remote Similarity	0.6578	NPC300238
Remote Similarity	0.6564	NPC283219
Remote Similarity	0.6564	NPC42979
Remote Similarity	0.6564	NPC265710
Remote Similarity	0.6564	NPC213468

Drug Structure

NPD1227 OpenBabel08211700192D 28 30 0 0 0 0 0 0 0 0999 V2000 -6.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5296 -4.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5241 -3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1933 -4.7213 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1229 -3.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.0000 0.0000 N 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 -4.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 S 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 -2.9612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 11 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 16 23 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 28 1 0 0 0 0 19 23 2 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004666
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216468
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.00
ALogP	-1.5491
MLogP	1.9
XLogP	1.225
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	138.88
RO5 Violation	0