NPASS drugs

Drug Information

Drug ID:	NPD2817
Drug Name:	NFkB inhibitors, Molecumetics
Molecular Formula:	C18H17N3O5
Canonical SMILES:	COC(=O)C#CC([C@H]1C=C[C@H](n2n1c(=O)n(c2=O)c1ccccc1)C)O
Standard InCHI:	InChI=1S/C18H17N3O5/c1-12-8-9-14(15(22)10-11-16(23)26-2)21-18(25)19(17(24)20(12)21)13-6-4-3-5-7-13/h3-9,12,14-15,22H,1-2H3/t12-,14-,15?/m1/s1
Standard InCHIKey:	ROQZKIAFFWYYIF-QRYBPTEFSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2817

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	93
0.1-0.2	1589
0.2-0.3	10828
0.3-0.4	13998
0.4-0.5	3591
0.5-0.6	767
0.6-0.7	24
0.7-0.8	0
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
Remote Similarity	0.6439	NPC326792
Remote Similarity	0.6397	NPC20322
Remote Similarity	0.6325	NPC68650
Remote Similarity	0.6316	NPC285622
Remote Similarity	0.6259	NPC283130
Remote Similarity	0.6259	NPC328683
Remote Similarity	0.6242	NPC22082
Remote Similarity	0.6242	NPC186284
Remote Similarity	0.6235	NPC473329
Remote Similarity	0.6218	NPC469560
Remote Similarity	0.6181	NPC31651
Remote Similarity	0.6168	NPC471122
Remote Similarity	0.6154	NPC287358
Remote Similarity	0.6119	NPC75496
Remote Similarity	0.6118	NPC471124
Remote Similarity	0.6111	NPC212799
Remote Similarity	0.609	NPC267508
Remote Similarity	0.609	NPC471123
Remote Similarity	0.6054	NPC316582
Remote Similarity	0.6049	NPC324445
Remote Similarity	0.6038	NPC470301
Remote Similarity	0.6	NPC66936
Remote Similarity	0.6	NPC472117
Remote Similarity	0.6	NPC154602
Remote Similarity	0.5964	NPC285381
Remote Similarity	0.5921	NPC250476
Remote Similarity	0.5917	NPC104345
Remote Similarity	0.5906	NPC472120
Remote Similarity	0.5906	NPC472101
Remote Similarity	0.5904	NPC243756
Remote Similarity	0.5904	NPC314223
Remote Similarity	0.5889	NPC256288
Remote Similarity	0.5886	NPC355
Remote Similarity	0.5879	NPC109787
Remote Similarity	0.5875	NPC204156
Remote Similarity	0.5875	NPC315051
Remote Similarity	0.587	NPC474430
Remote Similarity	0.5868	NPC122106
Remote Similarity	0.5856	NPC2933
Remote Similarity	0.5848	NPC320064
Remote Similarity	0.5848	NPC309531
Remote Similarity	0.5848	NPC472102
Remote Similarity	0.5843	NPC14849
Remote Similarity	0.5838	NPC472106
Remote Similarity	0.5828	NPC314186
Remote Similarity	0.5824	NPC259626
Remote Similarity	0.5824	NPC307396
Remote Similarity	0.5811	NPC228515
Remote Similarity	0.581	NPC147298
Remote Similarity	0.581	NPC131450
Remote Similarity	0.581	NPC182057
Remote Similarity	0.5805	NPC472115
Remote Similarity	0.5805	NPC472114
Remote Similarity	0.5798	NPC473375
Remote Similarity	0.5798	NPC97100
Remote Similarity	0.5797	NPC291610
Remote Similarity	0.5792	NPC473615
Remote Similarity	0.5787	NPC129624
Remote Similarity	0.5786	NPC313810
Remote Similarity	0.5776	NPC130251
Remote Similarity	0.5769	NPC470003
Remote Similarity	0.5769	NPC97584
Remote Similarity	0.5765	NPC94167
Remote Similarity	0.5765	NPC172937
Remote Similarity	0.5761	NPC229484
Remote Similarity	0.5756	NPC474058
Remote Similarity	0.5752	NPC472244
Remote Similarity	0.5752	NPC470343
Remote Similarity	0.5741	NPC301760
Remote Similarity	0.5732	NPC476689
Remote Similarity	0.5732	NPC476685
Remote Similarity	0.5732	NPC476687
Remote Similarity	0.5731	NPC222029
Remote Similarity	0.573	NPC470548
Remote Similarity	0.573	NPC328611
Remote Similarity	0.573	NPC292675
Remote Similarity	0.573	NPC248862
Remote Similarity	0.5714	NPC472540
Remote Similarity	0.5714	NPC470787
Remote Similarity	0.5714	NPC472539
Remote Similarity	0.5705	NPC226662
Remote Similarity	0.5699	NPC128582
Remote Similarity	0.5698	NPC276085
Remote Similarity	0.5698	NPC476441
Remote Similarity	0.5691	NPC11149
Remote Similarity	0.5684	NPC472542
Remote Similarity	0.5684	NPC472541
Remote Similarity	0.568	NPC117032
Remote Similarity	0.5677	NPC476950
Remote Similarity	0.5673	NPC29285
Remote Similarity	0.5673	NPC469536
Remote Similarity	0.5673	NPC315257
Remote Similarity	0.5669	NPC231382
Remote Similarity	0.5667	NPC177684
Remote Similarity	0.5667	NPC291962
Remote Similarity	0.5665	NPC315368
Remote Similarity	0.5663	NPC478039
Remote Similarity	0.5658	NPC252878
Remote Similarity	0.5655	NPC318086
Remote Similarity	0.5652	NPC52262
Remote Similarity	0.5649	NPC474847
Remote Similarity	0.5647	NPC471132
Remote Similarity	0.5644	NPC471164
Remote Similarity	0.5636	NPC260601
Remote Similarity	0.5635	NPC475094
Remote Similarity	0.5629	NPC161956
Remote Similarity	0.5629	NPC258531
Remote Similarity	0.5629	NPC112373
Remote Similarity	0.5628	NPC477159
Remote Similarity	0.5621	NPC46427
Remote Similarity	0.5621	NPC474082
Remote Similarity	0.5621	NPC175726
Remote Similarity	0.5613	NPC322433
Remote Similarity	0.5602	NPC138775
Remote Similarity	0.56	NPC113056
Remote Similarity	0.56	NPC328270
Remote Similarity	0.56	NPC138293

Drug Structure

NPD2817 OpenBabel08211702552D 27 29 0 0 1 0 0 0 0 0999 V2000 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 1.3660 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5388 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 2 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 3 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 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 11 3 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 1 1 1 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 1 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 25 2 0 0 0 0 20 21 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008436
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.12
ALogP	-0.2349
MLogP	2.56
XLogP	2.28
HDA	8
HBD	1
Rotatable Bonds	6
TPSA	90.39
RO5 Violation	0