NPASS drugs

Drug Information

Drug ID:	NPD5703
Drug Name:	V-11294A
Molecular Formula:	C23H31N5O2
Canonical SMILES:	CCNc1ncn(c2c1nc(n2)C(C)C)Cc1ccc(c(c1)OC1CCCC1)OC
Standard InCHI:	InChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17,24H,5-9,13H2,1-4H3
Standard InCHIKey:	CGFRGBQJWVFTRF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5703

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	485
0.1-0.2	3656
0.2-0.3	9259
0.3-0.4	7601
0.4-0.5	7008
0.5-0.6	2494
0.6-0.7	357
0.7-0.8	27
0.8-0.85	2
0.85-0.9	1
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
High Similarity	0.8571	NPC160666
Intermediate Similarity	0.8279	NPC250178
Intermediate Similarity	0.8027	NPC115595
Intermediate Similarity	0.7864	NPC308906
Intermediate Similarity	0.7679	NPC56271
Intermediate Similarity	0.7637	NPC472067
Intermediate Similarity	0.7637	NPC472066
Intermediate Similarity	0.7637	NPC472031
Intermediate Similarity	0.75	NPC477795
Intermediate Similarity	0.75	NPC477796
Intermediate Similarity	0.75	NPC477806
Intermediate Similarity	0.75	NPC477805
Intermediate Similarity	0.7478	NPC17305
Intermediate Similarity	0.7406	NPC472068
Intermediate Similarity	0.7387	NPC242923
Intermediate Similarity	0.7347	NPC150447
Intermediate Similarity	0.7345	NPC467439
Intermediate Similarity	0.7301	NPC12100
Intermediate Similarity	0.7229	NPC35761
Intermediate Similarity	0.7212	NPC50511
Intermediate Similarity	0.721	NPC237978
Intermediate Similarity	0.7186	NPC130570
Intermediate Similarity	0.7185	NPC30540
Intermediate Similarity	0.7162	NPC136924
Intermediate Similarity	0.7143	NPC46970
Intermediate Similarity	0.7124	NPC471603
Intermediate Similarity	0.7094	NPC187145
Intermediate Similarity	0.7029	NPC295228
Intermediate Similarity	0.7018	NPC280638
Intermediate Similarity	0.7014	NPC176538
Remote Similarity	0.6943	NPC266931
Remote Similarity	0.6923	NPC51854
Remote Similarity	0.6906	NPC232727
Remote Similarity	0.6892	NPC476582
Remote Similarity	0.6892	NPC4071
Remote Similarity	0.6892	NPC476578
Remote Similarity	0.6886	NPC290689
Remote Similarity	0.6885	NPC39092
Remote Similarity	0.6883	NPC9729
Remote Similarity	0.6878	NPC107160
Remote Similarity	0.6862	NPC21461
Remote Similarity	0.6861	NPC477019
Remote Similarity	0.6851	NPC280272
Remote Similarity	0.6849	NPC195268
Remote Similarity	0.6849	NPC133140
Remote Similarity	0.683	NPC31930
Remote Similarity	0.6828	NPC313189
Remote Similarity	0.6826	NPC26679
Remote Similarity	0.6814	NPC16452
Remote Similarity	0.6814	NPC36229
Remote Similarity	0.6814	NPC476581
Remote Similarity	0.6803	NPC471614
Remote Similarity	0.6798	NPC476465
Remote Similarity	0.6777	NPC223223
Remote Similarity	0.677	NPC223427
Remote Similarity	0.6754	NPC135549
Remote Similarity	0.6753	NPC53069
Remote Similarity	0.6753	NPC202768
Remote Similarity	0.6753	NPC296482
Remote Similarity	0.6748	NPC171393
Remote Similarity	0.6748	NPC295452
Remote Similarity	0.6739	NPC113369
Remote Similarity	0.6739	NPC123976
Remote Similarity	0.6739	NPC167860
Remote Similarity	0.6737	NPC310118
Remote Similarity	0.6736	NPC110151
Remote Similarity	0.6727	NPC92111
Remote Similarity	0.6725	NPC82548
Remote Similarity	0.6724	NPC162530
Remote Similarity	0.6711	NPC315957
Remote Similarity	0.6711	NPC234197
Remote Similarity	0.6696	NPC476138
Remote Similarity	0.6696	NPC245816
Remote Similarity	0.6696	NPC185782
Remote Similarity	0.6694	NPC469554
Remote Similarity	0.6682	NPC76748
Remote Similarity	0.6681	NPC316981
Remote Similarity	0.6681	NPC171409
Remote Similarity	0.6681	NPC96405
Remote Similarity	0.6667	NPC312872
Remote Similarity	0.6667	NPC287437
Remote Similarity	0.6667	NPC307963
Remote Similarity	0.6653	NPC316756
Remote Similarity	0.6653	NPC213530
Remote Similarity	0.6653	NPC193267
Remote Similarity	0.6652	NPC149471
Remote Similarity	0.6652	NPC476287
Remote Similarity	0.6652	NPC271215
Remote Similarity	0.6639	NPC315822
Remote Similarity	0.6639	NPC314954
Remote Similarity	0.6638	NPC472111
Remote Similarity	0.6637	NPC121772
Remote Similarity	0.6637	NPC19872
Remote Similarity	0.6636	NPC296527
Remote Similarity	0.6636	NPC472289
Remote Similarity	0.6623	NPC174758
Remote Similarity	0.6609	NPC202605
Remote Similarity	0.6609	NPC112206
Remote Similarity	0.6596	NPC170114
Remote Similarity	0.6594	NPC285558
Remote Similarity	0.6581	NPC471080
Remote Similarity	0.6581	NPC469592
Remote Similarity	0.6565	NPC470164
Remote Similarity	0.6565	NPC323345
Remote Similarity	0.6564	NPC329793
Remote Similarity	0.6557	NPC101543
Remote Similarity	0.6555	NPC472099
Remote Similarity	0.6553	NPC470549
Remote Similarity	0.6552	NPC469589
Remote Similarity	0.6545	NPC204385
Remote Similarity	0.6544	NPC473585
Remote Similarity	0.654	NPC100079
Remote Similarity	0.654	NPC23614
Remote Similarity	0.6533	NPC251090
Remote Similarity	0.6531	NPC180504
Remote Similarity	0.6527	NPC60621
Remote Similarity	0.6525	NPC470799
Remote Similarity	0.6525	NPC8022
Remote Similarity	0.6524	NPC188420
Remote Similarity	0.6522	NPC475070
Remote Similarity	0.6514	NPC206201
Remote Similarity	0.6513	NPC46451
Remote Similarity	0.6512	NPC317054
Remote Similarity	0.6504	NPC158055
Remote Similarity	0.6504	NPC267928
Remote Similarity	0.6502	NPC476997
Remote Similarity	0.6496	NPC208284
Remote Similarity	0.6491	NPC329747
Remote Similarity	0.6484	NPC303374
Remote Similarity	0.6481	NPC174672
Remote Similarity	0.6478	NPC475774
Remote Similarity	0.6475	NPC476996
Remote Similarity	0.6475	NPC476998
Remote Similarity	0.6471	NPC469594
Remote Similarity	0.6468	NPC472098
Remote Similarity	0.6468	NPC251160
Remote Similarity	0.6461	NPC157931
Remote Similarity	0.6456	NPC274982
Remote Similarity	0.6453	NPC5145
Remote Similarity	0.6449	NPC476999
Remote Similarity	0.644	NPC99891
Remote Similarity	0.6438	NPC475910
Remote Similarity	0.6438	NPC144114
Remote Similarity	0.6435	NPC199277
Remote Similarity	0.6435	NPC135887
Remote Similarity	0.6434	NPC476994
Remote Similarity	0.6434	NPC63109
Remote Similarity	0.6429	NPC473513
Remote Similarity	0.6425	NPC469975
Remote Similarity	0.6425	NPC13397
Remote Similarity	0.6414	NPC235076
Remote Similarity	0.6413	NPC230805
Remote Similarity	0.6409	NPC176127
Remote Similarity	0.6407	NPC103388
Remote Similarity	0.6405	NPC122436
Remote Similarity	0.6402	NPC173080
Remote Similarity	0.64	NPC79213
Remote Similarity	0.6398	NPC94157
Remote Similarity	0.6393	NPC323244
Remote Similarity	0.6386	NPC473183
Remote Similarity	0.6383	NPC471304
Remote Similarity	0.6383	NPC11464
Remote Similarity	0.6379	NPC471615
Remote Similarity	0.6376	NPC18487
Remote Similarity	0.6375	NPC217554
Remote Similarity	0.6372	NPC84853
Remote Similarity	0.6371	NPC208898
Remote Similarity	0.6368	NPC287208
Remote Similarity	0.6367	NPC471762
Remote Similarity	0.6364	NPC284141
Remote Similarity	0.636	NPC476041
Remote Similarity	0.636	NPC101350
Remote Similarity	0.636	NPC304926
Remote Similarity	0.6352	NPC103687
Remote Similarity	0.6352	NPC132631
Remote Similarity	0.6349	NPC174049
Remote Similarity	0.6346	NPC74619
Remote Similarity	0.6343	NPC258773
Remote Similarity	0.6343	NPC105758
Remote Similarity	0.6343	NPC476688
Remote Similarity	0.6343	NPC476686
Remote Similarity	0.6336	NPC162484
Remote Similarity	0.6333	NPC204446
Remote Similarity	0.6333	NPC473822
Remote Similarity	0.6329	NPC264176
Remote Similarity	0.6327	NPC99666
Remote Similarity	0.6327	NPC257851
Remote Similarity	0.6327	NPC324149
Remote Similarity	0.6326	NPC315467
Remote Similarity	0.632	NPC235685
Remote Similarity	0.6316	NPC475253
Remote Similarity	0.6314	NPC219664
Remote Similarity	0.6309	NPC470500
Remote Similarity	0.6306	NPC84478
Remote Similarity	0.6305	NPC473184
Remote Similarity	0.6304	NPC187558
Remote Similarity	0.6303	NPC236668
Remote Similarity	0.6303	NPC478074
Remote Similarity	0.6301	NPC66777
Remote Similarity	0.6296	NPC476518

Drug Structure

NPD5703 OpenBabel08211708292D 31 34 0 0 0 0 0 0 0 0999 V2000 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8364 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -4.3147 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 0.4067 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -3.4487 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 -5.1962 0.0000 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -2.5827 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.6691 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 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 4 29 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 25 2 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 17 30 1 0 0 0 0 18 19 2 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013494
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	409.25
ALogP	-0.8783
MLogP	3.22
XLogP	4.221
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	74.09
RO5 Violation	0