NPASS drugs

Drug Information

Drug ID:	NPD2738
Drug Name:
Molecular Formula:	C18H14Cl2N2
Canonical SMILES:	Clc1cc2CCc3c(C(c2c(c1)Cl)n1cncc1)cccc3
Standard InCHI:	InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2
Standard InCHIKey:	MPTJIDOGFUQSQH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2738

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	1000
0.1-0.2	10273
0.2-0.3	13331
0.3-0.4	3862
0.4-0.5	1948
0.5-0.6	438
0.6-0.7	38
0.7-0.8	0
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
Remote Similarity	0.6954	NPC477591
Remote Similarity	0.6851	NPC317054
Remote Similarity	0.6811	NPC471609
Remote Similarity	0.6667	NPC32002
Remote Similarity	0.6667	NPC315348
Remote Similarity	0.6667	NPC469975
Remote Similarity	0.6413	NPC116961
Remote Similarity	0.6389	NPC300238
Remote Similarity	0.6364	NPC471614
Remote Similarity	0.6319	NPC470203
Remote Similarity	0.6307	NPC114209
Remote Similarity	0.6301	NPC476454
Remote Similarity	0.6276	NPC316018
Remote Similarity	0.6276	NPC314058
Remote Similarity	0.6271	NPC282531
Remote Similarity	0.6264	NPC470204
Remote Similarity	0.6263	NPC314919
Remote Similarity	0.622	NPC52764
Remote Similarity	0.6193	NPC315617
Remote Similarity	0.6193	NPC316359
Remote Similarity	0.6145	NPC40070
Remote Similarity	0.6133	NPC476297
Remote Similarity	0.6099	NPC476464
Remote Similarity	0.6087	NPC122141
Remote Similarity	0.6077	NPC325903
Remote Similarity	0.6067	NPC63545
Remote Similarity	0.6054	NPC225018
Remote Similarity	0.6044	NPC476219
Remote Similarity	0.6037	NPC265605
Remote Similarity	0.6037	NPC48564
Remote Similarity	0.6037	NPC182570
Remote Similarity	0.6034	NPC179787
Remote Similarity	0.6034	NPC201380
Remote Similarity	0.6034	NPC469811
Remote Similarity	0.6034	NPC470111
Remote Similarity	0.6031	NPC83381
Remote Similarity	0.6029	NPC469308
Remote Similarity	0.6	NPC321911
Remote Similarity	0.5977	NPC150259
Remote Similarity	0.5951	NPC143603
Remote Similarity	0.5951	NPC91958
Remote Similarity	0.5946	NPC293487
Remote Similarity	0.5936	NPC478182
Remote Similarity	0.5924	NPC115049
Remote Similarity	0.5897	NPC307191
Remote Similarity	0.589	NPC297486
Remote Similarity	0.589	NPC240136
Remote Similarity	0.589	NPC471402
Remote Similarity	0.5889	NPC143872
Remote Similarity	0.5886	NPC251722
Remote Similarity	0.5886	NPC314102
Remote Similarity	0.5873	NPC478183
Remote Similarity	0.5872	NPC101165
Remote Similarity	0.5851	NPC478184
Remote Similarity	0.5851	NPC317105
Remote Similarity	0.5849	NPC54981
Remote Similarity	0.5849	NPC242923
Remote Similarity	0.5838	NPC108011
Remote Similarity	0.5838	NPC51054
Remote Similarity	0.5833	NPC476322
Remote Similarity	0.5833	NPC27740
Remote Similarity	0.5814	NPC69914
Remote Similarity	0.5814	NPC282398
Remote Similarity	0.5806	NPC236711
Remote Similarity	0.5801	NPC288838
Remote Similarity	0.5798	NPC478185
Remote Similarity	0.5795	NPC471312
Remote Similarity	0.5789	NPC56233
Remote Similarity	0.5782	NPC116555
Remote Similarity	0.5775	NPC318065
Remote Similarity	0.5775	NPC206819
Remote Similarity	0.5775	NPC56765
Remote Similarity	0.5773	NPC280852
Remote Similarity	0.5765	NPC16659
Remote Similarity	0.5763	NPC169433
Remote Similarity	0.5756	NPC476131
Remote Similarity	0.5748	NPC471603
Remote Similarity	0.5746	NPC204141
Remote Similarity	0.5739	NPC96102
Remote Similarity	0.5737	NPC2165
Remote Similarity	0.5737	NPC195507
Remote Similarity	0.573	NPC110126
Remote Similarity	0.573	NPC73767
Remote Similarity	0.5729	NPC32534
Remote Similarity	0.5729	NPC91895
Remote Similarity	0.5722	NPC20144
Remote Similarity	0.5721	NPC472289
Remote Similarity	0.5714	NPC329825
Remote Similarity	0.5714	NPC265710
Remote Similarity	0.5714	NPC267811
Remote Similarity	0.5708	NPC71238
Remote Similarity	0.5707	NPC49217
Remote Similarity	0.5707	NPC53947
Remote Similarity	0.5706	NPC105127
Remote Similarity	0.5706	NPC245244
Remote Similarity	0.5706	NPC84911
Remote Similarity	0.5706	NPC146373
Remote Similarity	0.5706	NPC166424
Remote Similarity	0.5698	NPC469768
Remote Similarity	0.5698	NPC469783
Remote Similarity	0.5698	NPC469779
Remote Similarity	0.5698	NPC469784
Remote Similarity	0.5698	NPC469780
Remote Similarity	0.5698	NPC469767
Remote Similarity	0.5698	NPC469761
Remote Similarity	0.5694	NPC471617
Remote Similarity	0.5691	NPC41257
Remote Similarity	0.5676	NPC470233
Remote Similarity	0.5667	NPC469766
Remote Similarity	0.5663	NPC240088
Remote Similarity	0.5663	NPC473380
Remote Similarity	0.5662	NPC308906
Remote Similarity	0.5661	NPC215584
Remote Similarity	0.5661	NPC44773
Remote Similarity	0.5659	NPC86288
Remote Similarity	0.5654	NPC274229
Remote Similarity	0.565	NPC29886
Remote Similarity	0.565	NPC216159
Remote Similarity	0.565	NPC261195
Remote Similarity	0.5642	NPC316811
Remote Similarity	0.5638	NPC286427
Remote Similarity	0.5619	NPC82331
Remote Similarity	0.5612	NPC474958
Remote Similarity	0.5611	NPC279081
Remote Similarity	0.56	NPC471322

Drug Structure

NPD2738 OpenBabel08211702552D 22 25 0 0 1 0 0 0 0 0999 V2000 2.9693 -0.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5382 0.6037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0775 2.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4354 1.7280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -2.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 1.3680 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 -0.7818 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -1.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 -0.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.3799 -2.1235 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6479 0.8765 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 2.3639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 0.9749 0.0000 N 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 4 1 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011311
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	328.05
ALogP	1.5762
MLogP	3
XLogP	5.848
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	17.82
RO5 Violation	1