NPASS drugs

Drug Information

Drug ID:	NPD4515
Drug Name:	SGB-1534
Molecular Formula:	C21H24N4O3
Canonical SMILES:	COc1ccccc1N1CCN(CC1)CCn1c(O)nc2c(c1=O)cccc2
Standard InCHI:	InChI=1S/C21H24N4O3/c1-28-19-9-5-4-8-18(19)24-13-10-23(11-14-24)12-15-25-20(26)16-6-2-3-7-17(16)22-21(25)27/h2-9H,10-15H2,1H3,(H,22,27)
Standard InCHIKey:	ZFDWAPWETDMDSZ-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4515

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	250
0.1-0.2	1925
0.2-0.3	9206
0.3-0.4	2813
0.4-0.5	11193
0.5-0.6	4841
0.6-0.7	599
0.7-0.8	62
0.8-0.85	1
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	0.837	NPC198401
Intermediate Similarity	0.7923	NPC314659
Intermediate Similarity	0.7914	NPC92803
Intermediate Similarity	0.7903	NPC18890
Intermediate Similarity	0.7869	NPC197335
Intermediate Similarity	0.7816	NPC257851
Intermediate Similarity	0.7784	NPC93653
Intermediate Similarity	0.7772	NPC270301
Intermediate Similarity	0.7701	NPC87391
Intermediate Similarity	0.7654	NPC299582
Intermediate Similarity	0.7627	NPC301163
Intermediate Similarity	0.7626	NPC16249
Intermediate Similarity	0.7565	NPC472539
Intermediate Similarity	0.7565	NPC472540
Intermediate Similarity	0.7565	NPC470787
Intermediate Similarity	0.7556	NPC471130
Intermediate Similarity	0.7542	NPC88970
Intermediate Similarity	0.7526	NPC472542
Intermediate Similarity	0.7526	NPC472541
Intermediate Similarity	0.7429	NPC144691
Intermediate Similarity	0.7393	NPC157931
Intermediate Similarity	0.7358	NPC471762
Intermediate Similarity	0.7358	NPC66777
Intermediate Similarity	0.7356	NPC9373
Intermediate Similarity	0.7351	NPC73280
Intermediate Similarity	0.734	NPC85613
Intermediate Similarity	0.7306	NPC471196
Intermediate Similarity	0.7306	NPC471195
Intermediate Similarity	0.7273	NPC475607
Intermediate Similarity	0.7249	NPC5167
Intermediate Similarity	0.7241	NPC329567
Intermediate Similarity	0.7241	NPC330683
Intermediate Similarity	0.7238	NPC154478
Intermediate Similarity	0.7234	NPC474081
Intermediate Similarity	0.7222	NPC84317
Intermediate Similarity	0.7219	NPC475594
Intermediate Similarity	0.7219	NPC266425
Intermediate Similarity	0.7204	NPC471648
Intermediate Similarity	0.7196	NPC474041
Intermediate Similarity	0.7157	NPC285192
Intermediate Similarity	0.715	NPC150308
Intermediate Similarity	0.715	NPC262725
Intermediate Similarity	0.7136	NPC112937
Intermediate Similarity	0.7129	NPC295548
Intermediate Similarity	0.7108	NPC478075
Intermediate Similarity	0.7105	NPC475761
Intermediate Similarity	0.7095	NPC248601
Intermediate Similarity	0.7092	NPC1820
Intermediate Similarity	0.7076	NPC300299
Intermediate Similarity	0.7076	NPC29650
Intermediate Similarity	0.7068	NPC475685
Intermediate Similarity	0.7065	NPC257763
Intermediate Similarity	0.7059	NPC225400
Intermediate Similarity	0.7048	NPC15384
Intermediate Similarity	0.7048	NPC244425
Intermediate Similarity	0.7035	NPC138365
Intermediate Similarity	0.7031	NPC472163
Intermediate Similarity	0.7027	NPC138293
Intermediate Similarity	0.7027	NPC113056
Intermediate Similarity	0.7026	NPC473815
Intermediate Similarity	0.7024	NPC472538
Intermediate Similarity	0.7024	NPC470786
Intermediate Similarity	0.7024	NPC471155
Remote Similarity	0.699	NPC270241
Remote Similarity	0.6989	NPC308197
Remote Similarity	0.6986	NPC30749
Remote Similarity	0.6979	NPC283810
Remote Similarity	0.697	NPC206109
Remote Similarity	0.697	NPC114039
Remote Similarity	0.6967	NPC471197
Remote Similarity	0.6965	NPC71124
Remote Similarity	0.6965	NPC234933
Remote Similarity	0.6954	NPC83214
Remote Similarity	0.6954	NPC45389
Remote Similarity	0.6947	NPC470548
Remote Similarity	0.6942	NPC212123
Remote Similarity	0.6935	NPC189116
Remote Similarity	0.6935	NPC204867
Remote Similarity	0.6934	NPC471198
Remote Similarity	0.6931	NPC5374
Remote Similarity	0.6912	NPC15987
Remote Similarity	0.6905	NPC250476
Remote Similarity	0.6884	NPC220851
Remote Similarity	0.6881	NPC100863
Remote Similarity	0.6878	NPC41216
Remote Similarity	0.6872	NPC324445
Remote Similarity	0.6869	NPC323969
Remote Similarity	0.6869	NPC473569
Remote Similarity	0.6857	NPC305542
Remote Similarity	0.6856	NPC116096
Remote Similarity	0.685	NPC254957
Remote Similarity	0.6845	NPC268077
Remote Similarity	0.6845	NPC163829
Remote Similarity	0.6842	NPC231382
Remote Similarity	0.6832	NPC316282
Remote Similarity	0.6831	NPC471132
Remote Similarity	0.6828	NPC27904
Remote Similarity	0.6823	NPC8467
Remote Similarity	0.682	NPC122886
Remote Similarity	0.6818	NPC207554
Remote Similarity	0.6812	NPC158551
Remote Similarity	0.6796	NPC242000
Remote Similarity	0.6796	NPC207971
Remote Similarity	0.6791	NPC289776
Remote Similarity	0.6791	NPC133470
Remote Similarity	0.6791	NPC191863
Remote Similarity	0.6784	NPC174629
Remote Similarity	0.6776	NPC134702
Remote Similarity	0.6776	NPC117032
Remote Similarity	0.6766	NPC471825
Remote Similarity	0.6763	NPC473422
Remote Similarity	0.6757	NPC315257
Remote Similarity	0.6749	NPC470021
Remote Similarity	0.6745	NPC268223
Remote Similarity	0.6743	NPC115588
Remote Similarity	0.6736	NPC471743
Remote Similarity	0.6714	NPC148391
Remote Similarity	0.6705	NPC207428
Remote Similarity	0.6699	NPC198160
Remote Similarity	0.6698	NPC182853
Remote Similarity	0.6695	NPC303374
Remote Similarity	0.6685	NPC2823
Remote Similarity	0.6684	NPC182131
Remote Similarity	0.6683	NPC21425
Remote Similarity	0.6683	NPC106118
Remote Similarity	0.6683	NPC241263
Remote Similarity	0.6682	NPC118189
Remote Similarity	0.6682	NPC329631
Remote Similarity	0.6667	NPC114468
Remote Similarity	0.6667	NPC311357
Remote Similarity	0.6667	NPC471199
Remote Similarity	0.6651	NPC246140
Remote Similarity	0.6651	NPC195787
Remote Similarity	0.6637	NPC49547
Remote Similarity	0.6636	NPC2905
Remote Similarity	0.6635	NPC473460
Remote Similarity	0.6634	NPC204970
Remote Similarity	0.6634	NPC473004
Remote Similarity	0.662	NPC87560
Remote Similarity	0.662	NPC470482
Remote Similarity	0.662	NPC195120
Remote Similarity	0.662	NPC470481
Remote Similarity	0.6619	NPC308943
Remote Similarity	0.6615	NPC9475
Remote Similarity	0.6615	NPC315631
Remote Similarity	0.6607	NPC257490
Remote Similarity	0.6606	NPC13249
Remote Similarity	0.6606	NPC7560
Remote Similarity	0.6606	NPC74575
Remote Similarity	0.6606	NPC76478
Remote Similarity	0.6604	NPC474366
Remote Similarity	0.6601	NPC230403
Remote Similarity	0.6599	NPC28368
Remote Similarity	0.6599	NPC288305
Remote Similarity	0.6597	NPC314861
Remote Similarity	0.6593	NPC314702
Remote Similarity	0.6591	NPC173295
Remote Similarity	0.6588	NPC287208
Remote Similarity	0.6587	NPC288759
Remote Similarity	0.6584	NPC22476
Remote Similarity	0.6583	NPC235194
Remote Similarity	0.6582	NPC474815
Remote Similarity	0.658	NPC85482
Remote Similarity	0.658	NPC318183
Remote Similarity	0.6578	NPC471649
Remote Similarity	0.6577	NPC194740
Remote Similarity	0.6574	NPC313327
Remote Similarity	0.6573	NPC218303
Remote Similarity	0.6573	NPC471532
Remote Similarity	0.6573	NPC471316
Remote Similarity	0.657	NPC218323
Remote Similarity	0.657	NPC67904
Remote Similarity	0.657	NPC138830
Remote Similarity	0.6564	NPC151171
Remote Similarity	0.6564	NPC473432
Remote Similarity	0.6562	NPC33507
Remote Similarity	0.6562	NPC471651
Remote Similarity	0.656	NPC128115
Remote Similarity	0.6559	NPC295021
Remote Similarity	0.6558	NPC176113
Remote Similarity	0.655	NPC116007
Remote Similarity	0.6548	NPC298320
Remote Similarity	0.6548	NPC166169
Remote Similarity	0.6546	NPC307640
Remote Similarity	0.6543	NPC287757
Remote Similarity	0.6543	NPC319320
Remote Similarity	0.6542	NPC116178
Remote Similarity	0.6537	NPC470023
Remote Similarity	0.6537	NPC170333
Remote Similarity	0.6526	NPC199737
Remote Similarity	0.6524	NPC313112
Remote Similarity	0.6524	NPC301292
Remote Similarity	0.6514	NPC288987
Remote Similarity	0.6512	NPC217903
Remote Similarity	0.6512	NPC321166
Remote Similarity	0.651	NPC471652
Remote Similarity	0.6509	NPC100573
Remote Similarity	0.6509	NPC207873
Remote Similarity	0.6505	NPC161804
Remote Similarity	0.65	NPC473007

Drug Structure

NPD4515 OpenBabel08211705262D 29 32 0 0 0 0 0 0 0 0999 V2000 -5.1962 0.0000 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -3.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -2.0000 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 -3.4641 0.0000 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 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 1.7321 -0.0000 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 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 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 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 19 2 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 25 1 0 0 0 0 20 26 2 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001799
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	380.18
ALogP	-0.1538
MLogP	3
XLogP	3.193
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	68.61
RO5 Violation	0