NPASS drugs

Drug Information

Drug ID:	NPD3248
Drug Name:	JES-9501
Molecular Formula:	C19H15N3O
Canonical SMILES:	O=c1c2ccccc2n(c2=C3C(=c4c(=[NH+]3)cccc4)CCn12)C
Standard InCHI:	InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3/p+1
Standard InCHIKey:	VXHNSVKJHXSKKM-UHFFFAOYSA-O
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3248

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	346
0.1-0.2	2709
0.2-0.3	10731
0.3-0.4	12021
0.4-0.5	2724
0.5-0.6	1896
0.6-0.7	395
0.7-0.8	60
0.8-0.85	7
0.85-0.9	0
0.9-0.95	0
0.95-1	1

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	1.0	NPC117032
Intermediate Similarity	0.8333	NPC136002
Intermediate Similarity	0.8163	NPC300299
Intermediate Similarity	0.8133	NPC471574
Intermediate Similarity	0.8133	NPC2823
Intermediate Similarity	0.8107	NPC17273
Intermediate Similarity	0.8107	NPC141612
Intermediate Similarity	0.8107	NPC135601
Intermediate Similarity	0.7881	NPC83214
Intermediate Similarity	0.7838	NPC207428
Intermediate Similarity	0.7688	NPC295021
Intermediate Similarity	0.7674	NPC21429
Intermediate Similarity	0.7647	NPC469560
Intermediate Similarity	0.7639	NPC257490
Intermediate Similarity	0.7616	NPC316104
Intermediate Similarity	0.7616	NPC162417
Intermediate Similarity	0.7597	NPC207554
Intermediate Similarity	0.756	NPC355
Intermediate Similarity	0.7548	NPC471164
Intermediate Similarity	0.75	NPC291962
Intermediate Similarity	0.75	NPC177684
Intermediate Similarity	0.7485	NPC84317
Intermediate Similarity	0.7448	NPC179605
Intermediate Similarity	0.7448	NPC112373
Intermediate Similarity	0.7448	NPC161956
Intermediate Similarity	0.7448	NPC258531
Intermediate Similarity	0.7448	NPC279385
Intermediate Similarity	0.7429	NPC133003
Intermediate Similarity	0.7397	NPC103292
Intermediate Similarity	0.7347	NPC268534
Intermediate Similarity	0.7322	NPC106118
Intermediate Similarity	0.7321	NPC471130
Intermediate Similarity	0.7305	NPC88970
Intermediate Similarity	0.7289	NPC154478
Intermediate Similarity	0.7205	NPC324445
Intermediate Similarity	0.7203	NPC296163
Intermediate Similarity	0.7193	NPC471943
Intermediate Similarity	0.7179	NPC471123
Intermediate Similarity	0.7178	NPC473329
Intermediate Similarity	0.7168	NPC469529
Intermediate Similarity	0.7143	NPC471155
Intermediate Similarity	0.7143	NPC40364
Intermediate Similarity	0.7134	NPC122553
Intermediate Similarity	0.7123	NPC192209
Intermediate Similarity	0.7123	NPC313449
Intermediate Similarity	0.7105	NPC270241
Intermediate Similarity	0.709	NPC225400
Intermediate Similarity	0.7083	NPC187036
Intermediate Similarity	0.7072	NPC324091
Intermediate Similarity	0.7069	NPC470548
Intermediate Similarity	0.7065	NPC472539
Intermediate Similarity	0.7065	NPC470787
Intermediate Similarity	0.7065	NPC472540
Intermediate Similarity	0.7059	NPC113056
Intermediate Similarity	0.7059	NPC138293
Intermediate Similarity	0.7059	NPC209389
Intermediate Similarity	0.7053	NPC470786
Intermediate Similarity	0.7053	NPC472538
Intermediate Similarity	0.7044	NPC130251
Intermediate Similarity	0.7027	NPC472541
Intermediate Similarity	0.7027	NPC472542
Intermediate Similarity	0.7027	NPC471199
Intermediate Similarity	0.7024	NPC222029
Intermediate Similarity	0.7022	NPC470205
Intermediate Similarity	0.7012	NPC300596
Intermediate Similarity	0.7012	NPC237649
Intermediate Similarity	0.7011	NPC177261
Intermediate Similarity	0.7	NPC39818
Remote Similarity	0.6982	NPC276085
Remote Similarity	0.6971	NPC248862
Remote Similarity	0.6954	NPC254698
Remote Similarity	0.6928	NPC66936
Remote Similarity	0.6923	NPC473666
Remote Similarity	0.6913	NPC226143
Remote Similarity	0.691	NPC88110
Remote Similarity	0.6909	NPC109787
Remote Similarity	0.6895	NPC295548
Remote Similarity	0.6893	NPC14849
Remote Similarity	0.6871	NPC288232
Remote Similarity	0.6852	NPC238499
Remote Similarity	0.6842	NPC68650
Remote Similarity	0.6836	NPC471743
Remote Similarity	0.6815	NPC53044
Remote Similarity	0.6811	NPC272458
Remote Similarity	0.6796	NPC477003
Remote Similarity	0.6795	NPC472245
Remote Similarity	0.6793	NPC471196
Remote Similarity	0.6793	NPC471195
Remote Similarity	0.679	NPC301760
Remote Similarity	0.6788	NPC243850
Remote Similarity	0.6782	NPC114637
Remote Similarity	0.678	NPC328611
Remote Similarity	0.6763	NPC189116
Remote Similarity	0.676	NPC182057
Remote Similarity	0.676	NPC147298
Remote Similarity	0.676	NPC131450
Remote Similarity	0.6744	NPC27904
Remote Similarity	0.6742	NPC475607
Remote Similarity	0.6736	NPC471191
Remote Similarity	0.6735	NPC314141
Remote Similarity	0.6731	NPC150863
Remote Similarity	0.6725	NPC477887
Remote Similarity	0.6723	NPC161861
Remote Similarity	0.6723	NPC242269
Remote Similarity	0.6723	NPC252572
Remote Similarity	0.6713	NPC473498
Remote Similarity	0.6707	NPC469537
Remote Similarity	0.6705	NPC194881
Remote Similarity	0.6704	NPC474081
Remote Similarity	0.6701	NPC6865
Remote Similarity	0.6701	NPC153980
Remote Similarity	0.67	NPC248601
Remote Similarity	0.6688	NPC192533
Remote Similarity	0.6688	NPC9856
Remote Similarity	0.6687	NPC470440
Remote Similarity	0.6685	NPC475594
Remote Similarity	0.6667	NPC476341
Remote Similarity	0.6667	NPC307396
Remote Similarity	0.6667	NPC476460
Remote Similarity	0.6667	NPC285192
Remote Similarity	0.6667	NPC474041
Remote Similarity	0.665	NPC471197
Remote Similarity	0.665	NPC72956
Remote Similarity	0.6649	NPC198401
Remote Similarity	0.6648	NPC475248
Remote Similarity	0.6648	NPC117027
Remote Similarity	0.6648	NPC151635
Remote Similarity	0.6648	NPC63047
Remote Similarity	0.6632	NPC317701
Remote Similarity	0.663	NPC73994
Remote Similarity	0.6628	NPC104345
Remote Similarity	0.6625	NPC184437
Remote Similarity	0.6621	NPC302790
Remote Similarity	0.6617	NPC471198
Remote Similarity	0.6615	NPC471944
Remote Similarity	0.6611	NPC28848
Remote Similarity	0.6611	NPC284775
Remote Similarity	0.6611	NPC14325
Remote Similarity	0.6609	NPC476231
Remote Similarity	0.6604	NPC476687
Remote Similarity	0.6604	NPC476685
Remote Similarity	0.6604	NPC476689
Remote Similarity	0.6603	NPC252794
Remote Similarity	0.6591	NPC279527
Remote Similarity	0.6591	NPC214960
Remote Similarity	0.6587	NPC467188
Remote Similarity	0.6582	NPC187231
Remote Similarity	0.6582	NPC194562
Remote Similarity	0.6582	NPC280807
Remote Similarity	0.6582	NPC314431
Remote Similarity	0.6578	NPC276430
Remote Similarity	0.6578	NPC92803
Remote Similarity	0.6575	NPC475761
Remote Similarity	0.6575	NPC475094
Remote Similarity	0.6573	NPC318183
Remote Similarity	0.6571	NPC21174
Remote Similarity	0.6571	NPC478182
Remote Similarity	0.6571	NPC271797
Remote Similarity	0.6571	NPC478184
Remote Similarity	0.6561	NPC476950
Remote Similarity	0.6559	NPC18890
Remote Similarity	0.6552	NPC172170
Remote Similarity	0.655	NPC281094
Remote Similarity	0.6549	NPC291610
Remote Similarity	0.6548	NPC478186
Remote Similarity	0.6543	NPC325599
Remote Similarity	0.6533	NPC471193
Remote Similarity	0.6533	NPC471194
Remote Similarity	0.6526	NPC79356
Remote Similarity	0.6526	NPC102592
Remote Similarity	0.6517	NPC471192
Remote Similarity	0.6517	NPC472118
Remote Similarity	0.651	NPC57051
Remote Similarity	0.6506	NPC277157
Remote Similarity	0.6503	NPC191415
Remote Similarity	0.6497	NPC322433
Remote Similarity	0.6491	NPC70406
Remote Similarity	0.6486	NPC99939
Remote Similarity	0.6486	NPC308931
Remote Similarity	0.6485	NPC22082
Remote Similarity	0.6485	NPC186284
Remote Similarity	0.6477	NPC265100
Remote Similarity	0.6471	NPC144691
Remote Similarity	0.6467	NPC470822
Remote Similarity	0.6463	NPC65408
Remote Similarity	0.6461	NPC70949
Remote Similarity	0.6456	NPC476817
Remote Similarity	0.6455	NPC216550
Remote Similarity	0.6453	NPC251391
Remote Similarity	0.6448	NPC91179
Remote Similarity	0.6441	NPC115232
Remote Similarity	0.6441	NPC42372
Remote Similarity	0.6438	NPC316746
Remote Similarity	0.6433	NPC154602
Remote Similarity	0.6433	NPC243756
Remote Similarity	0.6432	NPC467063
Remote Similarity	0.6432	NPC285923
Remote Similarity	0.6432	NPC471742
Remote Similarity	0.6429	NPC83774
Remote Similarity	0.6424	NPC472243

Drug Structure

NPD3248 OpenBabel08211703112D 24 28 0 0 0 0 0 0 0 0999 V2000 1.7208 -1.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -2.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0415 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8409 -3.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6806 -1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2014 -0.4859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 0.9703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 -1.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 -0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -0.4855 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8397 -1.4552 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 -1.7213 0.0243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -1.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 7 14 2 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 M CHG 1 20 1 M END $$$$

External Identifiers

TTD	DIB008638
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	302.13
ALogP	-1.8296
MLogP	3.11
XLogP	4.157
HDA	3
HBD	1
Rotatable Bonds	1
TPSA	37.52
RO5 Violation	0