NPASS drugs

Drug Information

Drug ID:	NPD1276
Drug Name:
Molecular Formula:	C14H14N4O4S
Canonical SMILES:	NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(cc1)S(=O)(=O)N
Standard InCHI:	InChI=1S/C14H14N4O4S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21/h1-8H,(H4,15,16,18)(H2,17,20,21)
Standard InCHIKey:	YFUQTMNUQVFBBS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1276

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	295
0.1-0.2	2891
0.2-0.3	9331
0.3-0.4	2683
0.4-0.5	12978
0.5-0.6	2621
0.6-0.7	90
0.7-0.8	1
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	0.7263	NPC288305
Remote Similarity	0.6974	NPC235194
Remote Similarity	0.68	NPC475411
Remote Similarity	0.6771	NPC73280
Remote Similarity	0.6592	NPC242933
Remote Similarity	0.654	NPC300156
Remote Similarity	0.6536	NPC319645
Remote Similarity	0.6528	NPC470971
Remote Similarity	0.6514	NPC314098
Remote Similarity	0.651	NPC299582
Remote Similarity	0.6509	NPC4687
Remote Similarity	0.6477	NPC471652
Remote Similarity	0.6461	NPC173295
Remote Similarity	0.644	NPC93653
Remote Similarity	0.6432	NPC283810
Remote Similarity	0.6406	NPC257763
Remote Similarity	0.639	NPC22476
Remote Similarity	0.6389	NPC87413
Remote Similarity	0.6351	NPC280799
Remote Similarity	0.6344	NPC315829
Remote Similarity	0.6339	NPC301702
Remote Similarity	0.6333	NPC241263
Remote Similarity	0.633	NPC39500
Remote Similarity	0.6318	NPC169402
Remote Similarity	0.6316	NPC150323
Remote Similarity	0.6308	NPC45190
Remote Similarity	0.6301	NPC116238
Remote Similarity	0.6296	NPC475133
Remote Similarity	0.6283	NPC187145
Remote Similarity	0.6281	NPC8467
Remote Similarity	0.6279	NPC249583
Remote Similarity	0.6279	NPC222561
Remote Similarity	0.6262	NPC313112
Remote Similarity	0.6262	NPC301292
Remote Similarity	0.6262	NPC45389
Remote Similarity	0.625	NPC315631
Remote Similarity	0.625	NPC9475
Remote Similarity	0.6244	NPC288759
Remote Similarity	0.6244	NPC471778
Remote Similarity	0.6233	NPC174760
Remote Similarity	0.6229	NPC205946
Remote Similarity	0.6216	NPC184408
Remote Similarity	0.6215	NPC122235
Remote Similarity	0.6215	NPC207971
Remote Similarity	0.6204	NPC321428
Remote Similarity	0.6203	NPC17760
Remote Similarity	0.6195	NPC115588
Remote Similarity	0.619	NPC108847
Remote Similarity	0.6188	NPC5167
Remote Similarity	0.6186	NPC268077
Remote Similarity	0.6175	NPC285192
Remote Similarity	0.6175	NPC39679
Remote Similarity	0.6172	NPC254957
Remote Similarity	0.6172	NPC471825
Remote Similarity	0.6171	NPC226794
Remote Similarity	0.6136	NPC308137
Remote Similarity	0.6136	NPC310211
Remote Similarity	0.6133	NPC198503
Remote Similarity	0.6133	NPC253476
Remote Similarity	0.6124	NPC79213
Remote Similarity	0.6119	NPC473432
Remote Similarity	0.6117	NPC160381
Remote Similarity	0.6111	NPC87714
Remote Similarity	0.6111	NPC475147
Remote Similarity	0.6108	NPC85613
Remote Similarity	0.6106	NPC474059
Remote Similarity	0.6106	NPC144452
Remote Similarity	0.6105	NPC144691
Remote Similarity	0.6091	NPC187501
Remote Similarity	0.6089	NPC127082
Remote Similarity	0.6087	NPC21425
Remote Similarity	0.6087	NPC476475
Remote Similarity	0.6081	NPC298449
Remote Similarity	0.6075	NPC472241
Remote Similarity	0.6071	NPC199737
Remote Similarity	0.6066	NPC198401
Remote Similarity	0.6064	NPC472242
Remote Similarity	0.6056	NPC100863
Remote Similarity	0.6056	NPC234933
Remote Similarity	0.6056	NPC71124
Remote Similarity	0.6045	NPC25961
Remote Similarity	0.6043	NPC274640
Remote Similarity	0.6042	NPC13397
Remote Similarity	0.6029	NPC5630
Remote Similarity	0.6028	NPC5374
Remote Similarity	0.6022	NPC43477
Remote Similarity	0.6009	NPC118228
Remote Similarity	0.6	NPC46561
Remote Similarity	0.6	NPC203628
Remote Similarity	0.6	NPC247803
Remote Similarity	0.6	NPC1820
Remote Similarity	0.5991	NPC41216
Remote Similarity	0.5991	NPC474688
Remote Similarity	0.599	NPC314223
Remote Similarity	0.5982	NPC3207
Remote Similarity	0.5982	NPC478075
Remote Similarity	0.5982	NPC308943
Remote Similarity	0.5981	NPC112937
Remote Similarity	0.598	NPC314861
Remote Similarity	0.5973	NPC208084
Remote Similarity	0.5972	NPC206109
Remote Similarity	0.5972	NPC114039
Remote Similarity	0.5972	NPC232600
Remote Similarity	0.597	NPC85482
Remote Similarity	0.5968	NPC472243
Remote Similarity	0.5962	NPC150308
Remote Similarity	0.5962	NPC303214
Remote Similarity	0.596	NPC204867
Remote Similarity	0.5956	NPC471197
Remote Similarity	0.5956	NPC266425
Remote Similarity	0.5955	NPC329567
Remote Similarity	0.5955	NPC330683
Remote Similarity	0.5947	NPC150239
Remote Similarity	0.5946	NPC316574
Remote Similarity	0.5945	NPC15987
Remote Similarity	0.5941	NPC177261
Remote Similarity	0.5938	NPC176113
Remote Similarity	0.5936	NPC477161
Remote Similarity	0.5933	NPC473815
Remote Similarity	0.5933	NPC469830
Remote Similarity	0.5929	NPC471198
Remote Similarity	0.5926	NPC25897
Remote Similarity	0.5926	NPC323798
Remote Similarity	0.5922	NPC197335
Remote Similarity	0.5922	NPC314278
Remote Similarity	0.5922	NPC472163
Remote Similarity	0.5922	NPC28368
Remote Similarity	0.5919	NPC119722
Remote Similarity	0.5915	NPC230313
Remote Similarity	0.5915	NPC243626
Remote Similarity	0.5913	NPC49184
Remote Similarity	0.5911	NPC148183
Remote Similarity	0.5911	NPC152768
Remote Similarity	0.5907	NPC151171
Remote Similarity	0.5907	NPC322283
Remote Similarity	0.59	NPC127362
Remote Similarity	0.5897	NPC203424
Remote Similarity	0.5897	NPC206372
Remote Similarity	0.5894	NPC314659
Remote Similarity	0.5894	NPC469831
Remote Similarity	0.5891	NPC474814
Remote Similarity	0.5891	NPC112336
Remote Similarity	0.5891	NPC471648
Remote Similarity	0.589	NPC154922
Remote Similarity	0.5886	NPC264976
Remote Similarity	0.5885	NPC87391
Remote Similarity	0.5885	NPC194040
Remote Similarity	0.5882	NPC160747
Remote Similarity	0.5882	NPC314252
Remote Similarity	0.5877	NPC476069
Remote Similarity	0.5877	NPC472099
Remote Similarity	0.5877	NPC225279
Remote Similarity	0.5874	NPC70092
Remote Similarity	0.5874	NPC218303
Remote Similarity	0.5873	NPC478040
Remote Similarity	0.5873	NPC308197
Remote Similarity	0.5867	NPC189661
Remote Similarity	0.5867	NPC55470
Remote Similarity	0.5866	NPC107846
Remote Similarity	0.5865	NPC469829
Remote Similarity	0.5864	NPC146370
Remote Similarity	0.5864	NPC195787
Remote Similarity	0.5864	NPC261388
Remote Similarity	0.5864	NPC246140
Remote Similarity	0.5862	NPC45104
Remote Similarity	0.5862	NPC157931
Remote Similarity	0.586	NPC478049
Remote Similarity	0.586	NPC314948
Remote Similarity	0.5859	NPC77777
Remote Similarity	0.5858	NPC475844
Remote Similarity	0.5852	NPC230951
Remote Similarity	0.585	NPC314725
Remote Similarity	0.585	NPC313375
Remote Similarity	0.5849	NPC28510
Remote Similarity	0.5844	NPC179287
Remote Similarity	0.5837	NPC471762
Remote Similarity	0.5837	NPC198160
Remote Similarity	0.5833	NPC248862
Remote Similarity	0.5833	NPC328611
Remote Similarity	0.583	NPC269367
Remote Similarity	0.583	NPC269449
Remote Similarity	0.583	NPC474366
Remote Similarity	0.5829	NPC229353
Remote Similarity	0.5829	NPC471316
Remote Similarity	0.5829	NPC48202
Remote Similarity	0.5829	NPC230942
Remote Similarity	0.5829	NPC315498
Remote Similarity	0.5815	NPC126556
Remote Similarity	0.5815	NPC208022
Remote Similarity	0.5812	NPC223242
Remote Similarity	0.5811	NPC90185
Remote Similarity	0.581	NPC472888
Remote Similarity	0.5808	NPC301163
Remote Similarity	0.5806	NPC237227
Remote Similarity	0.5805	NPC470860
Remote Similarity	0.5804	NPC220337
Remote Similarity	0.5803	NPC300596
Remote Similarity	0.5803	NPC237649
Remote Similarity	0.5802	NPC473569
Remote Similarity	0.5801	NPC51388

Drug Structure

NPD1276 OpenBabel08211700192D 29 30 0 0 0 0 0 0 0 0999 V2000 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 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 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 0.8660 4.5000 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 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 19 2 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005720
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	127139
ChEBI
CAS Number

Drug Properties

Molecular Weight	334.07
ALogP	-1.4971
MLogP	2.01
XLogP	2.123
HDA	7
HBD	4
Rotatable Bonds	8
TPSA	156.74
RO5 Violation	0