NPASS drugs

Drug Information

Drug ID:	NPD5324
Drug Name:
Molecular Formula:	C22H32N6
Canonical SMILES:	CCCN(c1cc(C)nc2n1nc(c2c1cnc(cc1C)N(C)C)C)CCC
Standard InCHI:	InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
Standard InCHIKey:	ANNRUWYFVIGKHA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5324

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	11275
0.2-0.3	13323
0.3-0.4	2499
0.4-0.5	1568
0.5-0.6	1031
0.6-0.7	255
0.7-0.8	8
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	0.7874	NPC317054
Intermediate Similarity	0.7278	NPC471579
Intermediate Similarity	0.7151	NPC40070
Intermediate Similarity	0.7128	NPC472289
Intermediate Similarity	0.7029	NPC120070
Intermediate Similarity	0.7022	NPC470203
Intermediate Similarity	0.7011	NPC470233
Intermediate Similarity	0.7	NPC476322
Remote Similarity	0.6994	NPC476131
Remote Similarity	0.6966	NPC470204
Remote Similarity	0.6951	NPC69914
Remote Similarity	0.6932	NPC476219
Remote Similarity	0.6919	NPC86288
Remote Similarity	0.6918	NPC182570
Remote Similarity	0.6918	NPC48564
Remote Similarity	0.6918	NPC265605
Remote Similarity	0.6905	NPC314102
Remote Similarity	0.6905	NPC251722
Remote Similarity	0.6904	NPC469308
Remote Similarity	0.6805	NPC150259
Remote Similarity	0.6743	NPC470111
Remote Similarity	0.6742	NPC476297
Remote Similarity	0.6707	NPC471322
Remote Similarity	0.6686	NPC469783
Remote Similarity	0.6686	NPC469768
Remote Similarity	0.6686	NPC469779
Remote Similarity	0.6686	NPC469784
Remote Similarity	0.6686	NPC469767
Remote Similarity	0.6686	NPC143872
Remote Similarity	0.6686	NPC469780
Remote Similarity	0.6686	NPC469761
Remote Similarity	0.6685	NPC122141
Remote Similarity	0.6685	NPC138842
Remote Similarity	0.6667	NPC329825
Remote Similarity	0.6648	NPC201380
Remote Similarity	0.6648	NPC225018
Remote Similarity	0.6648	NPC179787
Remote Similarity	0.6647	NPC469766
Remote Similarity	0.6628	NPC110126
Remote Similarity	0.6628	NPC32002
Remote Similarity	0.6628	NPC73767
Remote Similarity	0.6628	NPC315348
Remote Similarity	0.6628	NPC316811
Remote Similarity	0.6626	NPC46358
Remote Similarity	0.6625	NPC91958
Remote Similarity	0.6612	NPC317105
Remote Similarity	0.661	NPC321911
Remote Similarity	0.6609	NPC20144
Remote Similarity	0.6607	NPC101165
Remote Similarity	0.6604	NPC476566
Remote Similarity	0.6596	NPC280852
Remote Similarity	0.6591	NPC63545
Remote Similarity	0.6585	NPC27740
Remote Similarity	0.6576	NPC2165
Remote Similarity	0.6576	NPC195507
Remote Similarity	0.6573	NPC130570
Remote Similarity	0.6573	NPC53947
Remote Similarity	0.6562	NPC471402
Remote Similarity	0.6562	NPC240136
Remote Similarity	0.6562	NPC297486
Remote Similarity	0.6554	NPC469811
Remote Similarity	0.6554	NPC114209
Remote Similarity	0.6545	NPC166424
Remote Similarity	0.6545	NPC146373
Remote Similarity	0.6545	NPC245244
Remote Similarity	0.6545	NPC307191
Remote Similarity	0.6541	NPC49217
Remote Similarity	0.6538	NPC300238
Remote Similarity	0.6534	NPC204141
Remote Similarity	0.6524	NPC201634
Remote Similarity	0.6524	NPC290094
Remote Similarity	0.6522	NPC143603
Remote Similarity	0.6522	NPC478182
Remote Similarity	0.6512	NPC105127
Remote Similarity	0.6512	NPC84911
Remote Similarity	0.6506	NPC75999
Remote Similarity	0.65	NPC325903
Remote Similarity	0.6497	NPC288838
Remote Similarity	0.6492	NPC16659
Remote Similarity	0.6484	NPC129721
Remote Similarity	0.6477	NPC108011
Remote Similarity	0.6456	NPC116555
Remote Similarity	0.6453	NPC261195
Remote Similarity	0.6453	NPC29886
Remote Similarity	0.6453	NPC96102
Remote Similarity	0.645	NPC282398
Remote Similarity	0.6448	NPC56765
Remote Similarity	0.6448	NPC477591
Remote Similarity	0.6445	NPC267811
Remote Similarity	0.644	NPC265710
Remote Similarity	0.6438	NPC84268
Remote Similarity	0.6437	NPC104483
Remote Similarity	0.6433	NPC27802
Remote Similarity	0.6429	NPC476464
Remote Similarity	0.6425	NPC282531
Remote Similarity	0.6413	NPC215584
Remote Similarity	0.6413	NPC44773
Remote Similarity	0.6411	NPC471603
Remote Similarity	0.6407	NPC202957
Remote Similarity	0.6407	NPC169625
Remote Similarity	0.6406	NPC107160
Remote Similarity	0.64	NPC59084
Remote Similarity	0.6395	NPC296437
Remote Similarity	0.6393	NPC216643
Remote Similarity	0.6393	NPC236711
Remote Similarity	0.6389	NPC24678
Remote Similarity	0.6389	NPC105818
Remote Similarity	0.6383	NPC164664
Remote Similarity	0.6379	NPC169433
Remote Similarity	0.6369	NPC21605
Remote Similarity	0.6369	NPC471313
Remote Similarity	0.6369	NPC471311
Remote Similarity	0.6368	NPC297034
Remote Similarity	0.6364	NPC63157
Remote Similarity	0.6364	NPC473868
Remote Similarity	0.6364	NPC56233
Remote Similarity	0.6359	NPC293487
Remote Similarity	0.6358	NPC470266
Remote Similarity	0.6354	NPC469975
Remote Similarity	0.6349	NPC105758
Remote Similarity	0.6349	NPC82331
Remote Similarity	0.6349	NPC476688
Remote Similarity	0.6349	NPC476686
Remote Similarity	0.6348	NPC285731
Remote Similarity	0.6348	NPC314372
Remote Similarity	0.6344	NPC90723
Remote Similarity	0.6344	NPC478184
Remote Similarity	0.6343	NPC88097
Remote Similarity	0.6339	NPC51054
Remote Similarity	0.6331	NPC89490
Remote Similarity	0.633	NPC278874
Remote Similarity	0.6328	NPC190296
Remote Similarity	0.6324	NPC229173
Remote Similarity	0.6322	NPC65408
Remote Similarity	0.6322	NPC125746
Remote Similarity	0.6319	NPC25008
Remote Similarity	0.6319	NPC469786
Remote Similarity	0.6319	NPC259644
Remote Similarity	0.6319	NPC469760
Remote Similarity	0.6319	NPC469763
Remote Similarity	0.6319	NPC73952
Remote Similarity	0.6319	NPC469765
Remote Similarity	0.6316	NPC82295
Remote Similarity	0.6316	NPC256893
Remote Similarity	0.6313	NPC231536
Remote Similarity	0.6307	NPC279081
Remote Similarity	0.6307	NPC2949
Remote Similarity	0.6302	NPC240088
Remote Similarity	0.6302	NPC473380
Remote Similarity	0.6301	NPC198988
Remote Similarity	0.6294	NPC475105
Remote Similarity	0.6294	NPC475090
Remote Similarity	0.6294	NPC329896
Remote Similarity	0.6286	NPC476528
Remote Similarity	0.6286	NPC476433
Remote Similarity	0.6284	NPC75540
Remote Similarity	0.6284	NPC212376
Remote Similarity	0.6284	NPC211572
Remote Similarity	0.6284	NPC80597
Remote Similarity	0.6284	NPC70922
Remote Similarity	0.6277	NPC478183
Remote Similarity	0.627	NPC318065
Remote Similarity	0.627	NPC474880
Remote Similarity	0.627	NPC206819
Remote Similarity	0.627	NPC135141
Remote Similarity	0.627	NPC475990
Remote Similarity	0.627	NPC221786
Remote Similarity	0.627	NPC92796
Remote Similarity	0.625	NPC476520
Remote Similarity	0.625	NPC476013
Remote Similarity	0.625	NPC474986
Remote Similarity	0.625	NPC474958
Remote Similarity	0.625	NPC476522
Remote Similarity	0.6242	NPC231655
Remote Similarity	0.6242	NPC76540
Remote Similarity	0.623	NPC200214
Remote Similarity	0.623	NPC208060
Remote Similarity	0.6223	NPC17751
Remote Similarity	0.6223	NPC280864
Remote Similarity	0.6218	NPC157583
Remote Similarity	0.6216	NPC167635
Remote Similarity	0.6216	NPC286427
Remote Similarity	0.6216	NPC193740
Remote Similarity	0.6215	NPC230002
Remote Similarity	0.6215	NPC115611
Remote Similarity	0.6215	NPC476521
Remote Similarity	0.6211	NPC91895
Remote Similarity	0.621	NPC103687
Remote Similarity	0.621	NPC132631
Remote Similarity	0.6205	NPC477891
Remote Similarity	0.6203	NPC478185
Remote Similarity	0.6203	NPC253687
Remote Similarity	0.6188	NPC471957
Remote Similarity	0.6183	NPC41257
Remote Similarity	0.6173	NPC471609
Remote Similarity	0.6171	NPC216159
Remote Similarity	0.6171	NPC325252
Remote Similarity	0.617	NPC78375
Remote Similarity	0.617	NPC476446
Remote Similarity	0.617	NPC469813

Drug Structure

NPD5324 OpenBabel08211706322D 28 30 0 0 0 0 0 0 0 0999 V2000 1.6984 -3.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9855 -2.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 -1.3272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -2.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -1.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.8364 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 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 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 -5.0468 2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 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 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 27 1 0 0 0 0 11 27 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 25 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001189
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9821250
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.27
ALogP	1.315
MLogP	3.22
XLogP	4.346
HDA	6
HBD	0
Rotatable Bonds	14
TPSA	49.56
RO5 Violation	0