NPASS drugs

Drug Information

Drug ID:	NPD6265
Drug Name:	RP-70676
Molecular Formula:	C25H28N4S
Canonical SMILES:	Cc1nn(c(c1)C)CCCCCSc1nc(c([nH]1)c1ccccc1)c1ccccc1
Standard InCHI:	InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27)
Standard InCHIKey:	UUPITLNVYVCTFW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6265

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	998
0.1-0.2	11401
0.2-0.3	13137
0.3-0.4	2526
0.4-0.5	1488
0.5-0.6	1111
0.6-0.7	217
0.7-0.8	12
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	0.7626	NPC469308
Intermediate Similarity	0.7557	NPC114209
Intermediate Similarity	0.7243	NPC470203
Intermediate Similarity	0.7189	NPC470204
Intermediate Similarity	0.7135	NPC300238
Intermediate Similarity	0.712	NPC471579
Intermediate Similarity	0.712	NPC317054
Intermediate Similarity	0.7112	NPC317105
Intermediate Similarity	0.7065	NPC476219
Intermediate Similarity	0.7065	NPC476297
Intermediate Similarity	0.7056	NPC204141
Intermediate Similarity	0.7022	NPC284635
Remote Similarity	0.6995	NPC148592
Remote Similarity	0.6989	NPC216159
Remote Similarity	0.6963	NPC267811
Remote Similarity	0.6927	NPC115611
Remote Similarity	0.6916	NPC39092
Remote Similarity	0.6915	NPC122141
Remote Similarity	0.6905	NPC116555
Remote Similarity	0.6902	NPC53947
Remote Similarity	0.6888	NPC164228
Remote Similarity	0.6831	NPC288838
Remote Similarity	0.6828	NPC325903
Remote Similarity	0.6825	NPC229173
Remote Similarity	0.6821	NPC280852
Remote Similarity	0.6793	NPC201380
Remote Similarity	0.6793	NPC179787
Remote Similarity	0.6774	NPC470823
Remote Similarity	0.6768	NPC307191
Remote Similarity	0.676	NPC125746
Remote Similarity	0.6757	NPC321911
Remote Similarity	0.6739	NPC63545
Remote Similarity	0.6717	NPC16659
Remote Similarity	0.6703	NPC469811
Remote Similarity	0.6702	NPC120070
Remote Similarity	0.6684	NPC221786
Remote Similarity	0.6684	NPC475990
Remote Similarity	0.6684	NPC216713
Remote Similarity	0.6684	NPC474880
Remote Similarity	0.6667	NPC42483
Remote Similarity	0.6667	NPC265710
Remote Similarity	0.665	NPC471609
Remote Similarity	0.6649	NPC143872
Remote Similarity	0.6648	NPC198988
Remote Similarity	0.6633	NPC314557
Remote Similarity	0.6632	NPC216643
Remote Similarity	0.6616	NPC240088
Remote Similarity	0.6616	NPC473380
Remote Similarity	0.6615	NPC253687
Remote Similarity	0.6615	NPC474897
Remote Similarity	0.6615	NPC225018
Remote Similarity	0.6611	NPC325252
Remote Similarity	0.6597	NPC135141
Remote Similarity	0.6597	NPC92796
Remote Similarity	0.659	NPC282247
Remote Similarity	0.658	NPC247987
Remote Similarity	0.6578	NPC282531
Remote Similarity	0.6573	NPC475450
Remote Similarity	0.6571	NPC75999
Remote Similarity	0.6566	NPC315715
Remote Similarity	0.6564	NPC935
Remote Similarity	0.6564	NPC267078
Remote Similarity	0.6557	NPC59084
Remote Similarity	0.6545	NPC316910
Remote Similarity	0.6545	NPC236711
Remote Similarity	0.6544	NPC471603
Remote Similarity	0.6537	NPC231536
Remote Similarity	0.6535	NPC474357
Remote Similarity	0.6524	NPC471957
Remote Similarity	0.6522	NPC63157
Remote Similarity	0.6522	NPC473868
Remote Similarity	0.652	NPC470323
Remote Similarity	0.6519	NPC218268
Remote Similarity	0.6517	NPC22079
Remote Similarity	0.6512	NPC71238
Remote Similarity	0.6503	NPC88097
Remote Similarity	0.6477	NPC250361
Remote Similarity	0.6474	NPC200214
Remote Similarity	0.6467	NPC469779
Remote Similarity	0.6467	NPC469783
Remote Similarity	0.6467	NPC469784
Remote Similarity	0.6467	NPC469768
Remote Similarity	0.6467	NPC469767
Remote Similarity	0.6467	NPC2949
Remote Similarity	0.6467	NPC469761
Remote Similarity	0.6467	NPC469780
Remote Similarity	0.6465	NPC477611
Remote Similarity	0.6461	NPC473587
Remote Similarity	0.6453	NPC108011
Remote Similarity	0.6444	NPC473930
Remote Similarity	0.6432	NPC469766
Remote Similarity	0.6429	NPC49217
Remote Similarity	0.6425	NPC475428
Remote Similarity	0.6422	NPC54981
Remote Similarity	0.6421	NPC470233
Remote Similarity	0.6414	NPC82331
Remote Similarity	0.6413	NPC73767
Remote Similarity	0.6413	NPC110126
Remote Similarity	0.6404	NPC69843
Remote Similarity	0.6404	NPC473762
Remote Similarity	0.64	NPC474958
Remote Similarity	0.6393	NPC84911
Remote Similarity	0.6393	NPC105127
Remote Similarity	0.6389	NPC179365
Remote Similarity	0.6368	NPC248454
Remote Similarity	0.6364	NPC91895
Remote Similarity	0.6349	NPC470111
Remote Similarity	0.6349	NPC21605
Remote Similarity	0.6343	NPC41174
Remote Similarity	0.6341	NPC308931
Remote Similarity	0.6341	NPC99939
Remote Similarity	0.6341	NPC15102
Remote Similarity	0.6339	NPC261195
Remote Similarity	0.6339	NPC96102
Remote Similarity	0.6339	NPC29886
Remote Similarity	0.633	NPC470440
Remote Similarity	0.6327	NPC130570
Remote Similarity	0.6308	NPC44773
Remote Similarity	0.6308	NPC215584
Remote Similarity	0.6302	NPC232798
Remote Similarity	0.6301	NPC147810
Remote Similarity	0.6294	NPC195507
Remote Similarity	0.6294	NPC2165
Remote Similarity	0.6294	NPC274229
Remote Similarity	0.6288	NPC315822
Remote Similarity	0.6287	NPC59269
Remote Similarity	0.6283	NPC33421
Remote Similarity	0.6281	NPC97343
Remote Similarity	0.6278	NPC173344
Remote Similarity	0.6262	NPC49051
Remote Similarity	0.6256	NPC474791
Remote Similarity	0.625	NPC149014
Remote Similarity	0.6244	NPC163055
Remote Similarity	0.6243	NPC314372
Remote Similarity	0.6237	NPC312092
Remote Similarity	0.6232	NPC135601
Remote Similarity	0.6232	NPC141612
Remote Similarity	0.6232	NPC17273
Remote Similarity	0.6225	NPC314919
Remote Similarity	0.6223	NPC190296
Remote Similarity	0.6218	NPC161108
Remote Similarity	0.6217	NPC156003
Remote Similarity	0.6212	NPC280864
Remote Similarity	0.6212	NPC17751
Remote Similarity	0.6209	NPC474180
Remote Similarity	0.6209	NPC188821
Remote Similarity	0.6209	NPC82295
Remote Similarity	0.6205	NPC286427
Remote Similarity	0.6203	NPC279081
Remote Similarity	0.6198	NPC105818
Remote Similarity	0.6198	NPC24678
Remote Similarity	0.6198	NPC40070
Remote Similarity	0.6195	NPC77022
Remote Similarity	0.6173	NPC318065
Remote Similarity	0.6173	NPC56765
Remote Similarity	0.6173	NPC206819
Remote Similarity	0.6173	NPC41257
Remote Similarity	0.6171	NPC110602
Remote Similarity	0.6171	NPC75726
Remote Similarity	0.6171	NPC31385
Remote Similarity	0.617	NPC88121
Remote Similarity	0.6167	NPC216221
Remote Similarity	0.6166	NPC469975
Remote Similarity	0.6162	NPC8104
Remote Similarity	0.6158	NPC285731
Remote Similarity	0.6146	NPC37548
Remote Similarity	0.6146	NPC2272
Remote Similarity	0.6139	NPC161861
Remote Similarity	0.6138	NPC20144
Remote Similarity	0.6135	NPC21429
Remote Similarity	0.6135	NPC472294
Remote Similarity	0.6134	NPC25008
Remote Similarity	0.6134	NPC259644
Remote Similarity	0.6134	NPC469760
Remote Similarity	0.6134	NPC171393
Remote Similarity	0.6134	NPC469763
Remote Similarity	0.6134	NPC295452
Remote Similarity	0.6134	NPC469786
Remote Similarity	0.6134	NPC469765
Remote Similarity	0.6134	NPC73952
Remote Similarity	0.6132	NPC326422
Remote Similarity	0.6117	NPC230002
Remote Similarity	0.6106	NPC476341
Remote Similarity	0.6105	NPC242556
Remote Similarity	0.6103	NPC70922
Remote Similarity	0.6103	NPC212376
Remote Similarity	0.6103	NPC80597
Remote Similarity	0.6103	NPC75540
Remote Similarity	0.6103	NPC211572
Remote Similarity	0.6103	NPC294693
Remote Similarity	0.6101	NPC317701
Remote Similarity	0.6094	NPC477134
Remote Similarity	0.6093	NPC474389
Remote Similarity	0.6085	NPC316018
Remote Similarity	0.6085	NPC314058
Remote Similarity	0.6085	NPC316359
Remote Similarity	0.6085	NPC315617
Remote Similarity	0.6085	NPC197068
Remote Similarity	0.608	NPC478184
Remote Similarity	0.608	NPC21174

Drug Structure

NPD6265 OpenBabel08211709092D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 -5.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3158 -3.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -5.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1079 -2.0999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5727 -3.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5197 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7876 -4.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1569 -1.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6216 -3.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 -0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 -3.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4137 -2.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 -2.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4627 -2.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -1.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8446 -2.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1537 -1.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 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 -4.5659 -0.3909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7414 -0.3909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 22 2 0 0 0 0 15 22 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 28 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014516
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.20
ALogP	0.2216
MLogP	3.66
XLogP	8.632
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	71.8
RO5 Violation	1