NPASS drugs

Drug Information

Drug ID:	NPD1675
Drug Name:	Sch-900776
Molecular Formula:	C15H18BrN7
Canonical SMILES:	Cn1ncc(c1)c1cnn2c1nc([C@@H]1CCCNC1)c(c2N)Br
Standard InCHI:	InChI=1S/C15H18BrN7/c1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h6-9,18H,2-5,17H2,1H3/t9-/m1/s1
Standard InCHIKey:	GMIZZEXBPRLVIV-SECBINFHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1675

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	971
0.1-0.2	19767
0.2-0.3	6396
0.3-0.4	1627
0.4-0.5	1461
0.5-0.6	616
0.6-0.7	52
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	0.6862	NPC317054
Remote Similarity	0.6513	NPC307191
Remote Similarity	0.651	NPC471579
Remote Similarity	0.6458	NPC477611
Remote Similarity	0.6447	NPC108011
Remote Similarity	0.6436	NPC253687
Remote Similarity	0.6383	NPC470204
Remote Similarity	0.6368	NPC231536
Remote Similarity	0.6349	NPC470203
Remote Similarity	0.6308	NPC474958
Remote Similarity	0.6295	NPC470323
Remote Similarity	0.6283	NPC17751
Remote Similarity	0.6283	NPC280864
Remote Similarity	0.627	NPC53947
Remote Similarity	0.6267	NPC267078
Remote Similarity	0.6267	NPC935
Remote Similarity	0.6257	NPC120070
Remote Similarity	0.6244	NPC130570
Remote Similarity	0.6239	NPC474357
Remote Similarity	0.6237	NPC470233
Remote Similarity	0.6237	NPC82331
Remote Similarity	0.623	NPC317105
Remote Similarity	0.6197	NPC116555
Remote Similarity	0.617	NPC476219
Remote Similarity	0.6146	NPC247987
Remote Similarity	0.6143	NPC469308
Remote Similarity	0.6142	NPC280852
Remote Similarity	0.6133	NPC316811
Remote Similarity	0.6126	NPC122141
Remote Similarity	0.6119	NPC267811
Remote Similarity	0.6117	NPC474180
Remote Similarity	0.6117	NPC188821
Remote Similarity	0.6117	NPC141926
Remote Similarity	0.6114	NPC274229
Remote Similarity	0.6108	NPC143872
Remote Similarity	0.6108	NPC288838
Remote Similarity	0.6105	NPC216643
Remote Similarity	0.6103	NPC97343
Remote Similarity	0.6089	NPC296437
Remote Similarity	0.6085	NPC34844
Remote Similarity	0.608	NPC265710
Remote Similarity	0.6078	NPC472289
Remote Similarity	0.6056	NPC470266
Remote Similarity	0.605	NPC16659
Remote Similarity	0.6043	NPC321911
Remote Similarity	0.6031	NPC2165
Remote Similarity	0.6031	NPC195507
Remote Similarity	0.601	NPC280297
Remote Similarity	0.601	NPC225018
Remote Similarity	0.6	NPC474389
Remote Similarity	0.6	NPC49217
Remote Similarity	0.6	NPC476297
Remote Similarity	0.599	NPC300238
Remote Similarity	0.5989	NPC469811
Remote Similarity	0.5989	NPC179787
Remote Similarity	0.5989	NPC476433
Remote Similarity	0.5989	NPC476528
Remote Similarity	0.5989	NPC201380
Remote Similarity	0.5977	NPC27740
Remote Similarity	0.5968	NPC204141
Remote Similarity	0.5956	NPC476520
Remote Similarity	0.5956	NPC476522
Remote Similarity	0.5956	NPC474986
Remote Similarity	0.5956	NPC476013
Remote Similarity	0.5956	NPC73767
Remote Similarity	0.5956	NPC110126
Remote Similarity	0.5952	NPC174281
Remote Similarity	0.5952	NPC475286
Remote Similarity	0.595	NPC473380
Remote Similarity	0.595	NPC240088
Remote Similarity	0.5947	NPC232798
Remote Similarity	0.5943	NPC166424
Remote Similarity	0.5943	NPC146373
Remote Similarity	0.5943	NPC245244
Remote Similarity	0.5936	NPC63545
Remote Similarity	0.5936	NPC316069
Remote Similarity	0.5934	NPC84911
Remote Similarity	0.5934	NPC105127
Remote Similarity	0.5926	NPC40070
Remote Similarity	0.5924	NPC469779
Remote Similarity	0.5924	NPC469761
Remote Similarity	0.5924	NPC476521
Remote Similarity	0.5924	NPC469784
Remote Similarity	0.5924	NPC469767
Remote Similarity	0.5924	NPC469768
Remote Similarity	0.5924	NPC469780
Remote Similarity	0.5924	NPC469783
Remote Similarity	0.5922	NPC101165
Remote Similarity	0.5921	NPC156003
Remote Similarity	0.5914	NPC244700
Remote Similarity	0.5913	NPC473342
Remote Similarity	0.5913	NPC304187
Remote Similarity	0.5913	NPC477166
Remote Similarity	0.5913	NPC477167
Remote Similarity	0.5909	NPC201634
Remote Similarity	0.5907	NPC92796
Remote Similarity	0.5907	NPC135141
Remote Similarity	0.5904	NPC114209
Remote Similarity	0.5897	NPC149265
Remote Similarity	0.5896	NPC136957
Remote Similarity	0.5896	NPC19696
Remote Similarity	0.5892	NPC197068
Remote Similarity	0.5892	NPC469766
Remote Similarity	0.5882	NPC86288
Remote Similarity	0.5879	NPC29886
Remote Similarity	0.5879	NPC261195
Remote Similarity	0.5879	NPC96102
Remote Similarity	0.5864	NPC325903
Remote Similarity	0.586	NPC476408
Remote Similarity	0.5833	NPC471322
Remote Similarity	0.5829	NPC48117
Remote Similarity	0.5829	NPC476526
Remote Similarity	0.5829	NPC329765
Remote Similarity	0.5825	NPC474880
Remote Similarity	0.5825	NPC475990
Remote Similarity	0.5825	NPC221786
Remote Similarity	0.5825	NPC56765
Remote Similarity	0.582	NPC470111
Remote Similarity	0.5806	NPC476454
Remote Similarity	0.5798	NPC314372
Remote Similarity	0.5795	NPC229173
Remote Similarity	0.5792	NPC470702
Remote Similarity	0.5792	NPC473218
Remote Similarity	0.5789	NPC282531
Remote Similarity	0.5775	NPC190296
Remote Similarity	0.5773	NPC167635
Remote Similarity	0.5773	NPC193740
Remote Similarity	0.5773	NPC236711
Remote Similarity	0.5766	NPC282247
Remote Similarity	0.5766	NPC470703
Remote Similarity	0.5761	NPC125746
Remote Similarity	0.5759	NPC477114
Remote Similarity	0.5758	NPC168702
Remote Similarity	0.5758	NPC125659
Remote Similarity	0.5753	NPC279081
Remote Similarity	0.5746	NPC82295
Remote Similarity	0.5739	NPC107160
Remote Similarity	0.5736	NPC90723
Remote Similarity	0.5722	NPC476464
Remote Similarity	0.5721	NPC471603
Remote Similarity	0.5721	NPC23420
Remote Similarity	0.5721	NPC303820
Remote Similarity	0.5721	NPC205254
Remote Similarity	0.5721	NPC106771
Remote Similarity	0.5714	NPC265605
Remote Similarity	0.5714	NPC44773
Remote Similarity	0.5714	NPC48564
Remote Similarity	0.5714	NPC215584
Remote Similarity	0.5714	NPC182570
Remote Similarity	0.5707	NPC2272
Remote Similarity	0.5707	NPC33382
Remote Similarity	0.57	NPC222174
Remote Similarity	0.5699	NPC138842
Remote Similarity	0.5694	NPC94211
Remote Similarity	0.5694	NPC475935
Remote Similarity	0.5694	NPC52909
Remote Similarity	0.5692	NPC286427
Remote Similarity	0.5691	NPC282398
Remote Similarity	0.569	NPC115595
Remote Similarity	0.5677	NPC105818
Remote Similarity	0.5677	NPC24678
Remote Similarity	0.5676	NPC251722
Remote Similarity	0.5676	NPC314102
Remote Similarity	0.5674	NPC153123
Remote Similarity	0.5674	NPC220797
Remote Similarity	0.5674	NPC475914
Remote Similarity	0.5674	NPC474318
Remote Similarity	0.5674	NPC201266
Remote Similarity	0.5674	NPC268744
Remote Similarity	0.567	NPC477815
Remote Similarity	0.5668	NPC115611
Remote Similarity	0.5668	NPC59084
Remote Similarity	0.5668	NPC230002
Remote Similarity	0.5663	NPC206819
Remote Similarity	0.5663	NPC41257
Remote Similarity	0.5663	NPC318065
Remote Similarity	0.5654	NPC21605
Remote Similarity	0.5654	NPC471957
Remote Similarity	0.5648	NPC269203
Remote Similarity	0.5648	NPC469975
Remote Similarity	0.5648	NPC77241
Remote Similarity	0.5648	NPC472834
Remote Similarity	0.5648	NPC13456
Remote Similarity	0.5648	NPC166209
Remote Similarity	0.564	NPC84268
Remote Similarity	0.5638	NPC63157
Remote Similarity	0.5638	NPC473868
Remote Similarity	0.5637	NPC59269
Remote Similarity	0.5635	NPC476131
Remote Similarity	0.5632	NPC159856
Remote Similarity	0.5622	NPC325252
Remote Similarity	0.5622	NPC474897
Remote Similarity	0.5622	NPC69843
Remote Similarity	0.5619	NPC259644
Remote Similarity	0.5619	NPC25008
Remote Similarity	0.5619	NPC469786
Remote Similarity	0.5619	NPC200214
Remote Similarity	0.5619	NPC469760
Remote Similarity	0.5619	NPC469763
Remote Similarity	0.5619	NPC469765

Drug Structure

NPD1675 OpenBabel08211701082D 26 29 0 0 1 0 0 0 0 0999 V2000 -3.0201 4.1569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 3.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 3.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 20 2 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 13 1 1 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 23 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 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	375.08
ALogP	-0.4681
MLogP	2.23
XLogP	0.396
HDA	7
HBD	2
Rotatable Bonds	5
TPSA	86.06
RO5 Violation	0