NPASS drugs

Drug Information

Drug ID:	NPD951
Drug Name:	Pomalidomide
Molecular Formula:	C13H11N3O4
Canonical SMILES:	OC1=NC(=O)C(CC1)N1C(=O)c2c(C1=O)c(N)ccc2
Standard InCHI:	InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)
Standard InCHIKey:	UVSMNLNDYGZFPF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD951

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	208
0.1-0.2	1791
0.2-0.3	9486
0.3-0.4	12479
0.4-0.5	4327
0.5-0.6	2141
0.6-0.7	420
0.7-0.8	37
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	0.8133	NPC122553
Intermediate Similarity	0.78	NPC207428
Intermediate Similarity	0.7791	NPC154478
Intermediate Similarity	0.7778	NPC84317
Intermediate Similarity	0.7628	NPC471164
Intermediate Similarity	0.761	NPC324445
Intermediate Similarity	0.7545	NPC113056
Intermediate Similarity	0.7545	NPC138293
Intermediate Similarity	0.7468	NPC162417
Intermediate Similarity	0.7468	NPC316104
Intermediate Similarity	0.744	NPC189116
Intermediate Similarity	0.7342	NPC207554
Intermediate Similarity	0.7267	NPC136002
Intermediate Similarity	0.7267	NPC254698
Intermediate Similarity	0.7225	NPC355
Intermediate Similarity	0.7195	NPC237649
Intermediate Similarity	0.7195	NPC300596
Intermediate Similarity	0.7188	NPC471574
Intermediate Similarity	0.7168	NPC472118
Intermediate Similarity	0.7126	NPC295021
Intermediate Similarity	0.7112	NPC106118
Intermediate Similarity	0.7089	NPC300299
Intermediate Similarity	0.7068	NPC225400
Intermediate Similarity	0.7062	NPC14849
Intermediate Similarity	0.7045	NPC328611
Intermediate Similarity	0.7031	NPC471155
Intermediate Similarity	0.7031	NPC470786
Intermediate Similarity	0.7031	NPC472538
Intermediate Similarity	0.7027	NPC285926
Intermediate Similarity	0.7027	NPC14672
Intermediate Similarity	0.7027	NPC315276
Intermediate Similarity	0.7022	NPC182057
Intermediate Similarity	0.7022	NPC475094
Intermediate Similarity	0.7022	NPC147298
Intermediate Similarity	0.7022	NPC131450
Intermediate Similarity	0.7018	NPC68650
Intermediate Similarity	0.7005	NPC471199
Intermediate Similarity	0.7	NPC104345
Remote Similarity	0.6995	NPC270241
Remote Similarity	0.6994	NPC471130
Remote Similarity	0.6977	NPC88970
Remote Similarity	0.6975	NPC316202
Remote Similarity	0.6968	NPC72473
Remote Similarity	0.6968	NPC307437
Remote Similarity	0.6968	NPC58827
Remote Similarity	0.6964	NPC117032
Remote Similarity	0.6957	NPC471196
Remote Similarity	0.6957	NPC471195
Remote Similarity	0.6949	NPC248862
Remote Similarity	0.6948	NPC474926
Remote Similarity	0.6943	NPC316746
Remote Similarity	0.6923	NPC209389
Remote Similarity	0.6923	NPC133003
Remote Similarity	0.6919	NPC27904
Remote Similarity	0.6906	NPC470205
Remote Similarity	0.6903	NPC322433
Remote Similarity	0.6899	NPC40364
Remote Similarity	0.6875	NPC295548
Remote Similarity	0.6871	NPC2823
Remote Similarity	0.6862	NPC470787
Remote Similarity	0.6862	NPC472539
Remote Similarity	0.6862	NPC472540
Remote Similarity	0.6859	NPC471944
Remote Similarity	0.6842	NPC27833
Remote Similarity	0.6825	NPC472542
Remote Similarity	0.6825	NPC472541
Remote Similarity	0.6804	NPC471191
Remote Similarity	0.6796	NPC91179
Remote Similarity	0.6788	NPC314287
Remote Similarity	0.6776	NPC21429
Remote Similarity	0.6776	NPC177684
Remote Similarity	0.6776	NPC291962
Remote Similarity	0.6772	NPC194562
Remote Similarity	0.6768	NPC471194
Remote Similarity	0.6768	NPC43477
Remote Similarity	0.6768	NPC471193
Remote Similarity	0.676	NPC475594
Remote Similarity	0.6759	NPC55529
Remote Similarity	0.6732	NPC258531
Remote Similarity	0.6732	NPC112373
Remote Similarity	0.6732	NPC279385
Remote Similarity	0.6732	NPC161956
Remote Similarity	0.6732	NPC179605
Remote Similarity	0.6724	NPC309531
Remote Similarity	0.6724	NPC472102
Remote Similarity	0.6722	NPC475607
Remote Similarity	0.671	NPC175726
Remote Similarity	0.671	NPC474082
Remote Similarity	0.6707	NPC315051
Remote Similarity	0.6703	NPC39822
Remote Similarity	0.6688	NPC103292
Remote Similarity	0.6688	NPC257490
Remote Similarity	0.6685	NPC471943
Remote Similarity	0.6685	NPC474081
Remote Similarity	0.6683	NPC248601
Remote Similarity	0.6667	NPC478039
Remote Similarity	0.6667	NPC182131
Remote Similarity	0.6667	NPC473002
Remote Similarity	0.6667	NPC214960
Remote Similarity	0.6667	NPC469529
Remote Similarity	0.6667	NPC259678
Remote Similarity	0.6667	NPC473815
Remote Similarity	0.6667	NPC192533
Remote Similarity	0.6667	NPC279527
Remote Similarity	0.6648	NPC475761
Remote Similarity	0.6648	NPC474041
Remote Similarity	0.6646	NPC83214
Remote Similarity	0.6633	NPC72956
Remote Similarity	0.6628	NPC469903
Remote Similarity	0.6623	NPC200964
Remote Similarity	0.6613	NPC150308
Remote Similarity	0.6612	NPC475685
Remote Similarity	0.6606	NPC130251
Remote Similarity	0.66	NPC6865
Remote Similarity	0.66	NPC153980
Remote Similarity	0.6595	NPC477003
Remote Similarity	0.6595	NPC228835
Remote Similarity	0.6591	NPC472121
Remote Similarity	0.6591	NPC472117
Remote Similarity	0.6578	NPC17059
Remote Similarity	0.6576	NPC270301
Remote Similarity	0.6575	NPC470548
Remote Similarity	0.6566	NPC301760
Remote Similarity	0.6562	NPC187231
Remote Similarity	0.6562	NPC314431
Remote Similarity	0.6561	NPC276430
Remote Similarity	0.6559	NPC307396
Remote Similarity	0.6557	NPC11126
Remote Similarity	0.6548	NPC470822
Remote Similarity	0.6543	NPC221873
Remote Similarity	0.6538	NPC39818
Remote Similarity	0.6538	NPC471743
Remote Similarity	0.6531	NPC172170
Remote Similarity	0.6529	NPC254798
Remote Similarity	0.6524	NPC141612
Remote Similarity	0.6524	NPC135601
Remote Similarity	0.6524	NPC17273
Remote Similarity	0.6522	NPC88110
Remote Similarity	0.6508	NPC324091
Remote Similarity	0.6505	NPC471742
Remote Similarity	0.6503	NPC253476
Remote Similarity	0.6502	NPC471192
Remote Similarity	0.65	NPC111428
Remote Similarity	0.6485	NPC287358
Remote Similarity	0.6482	NPC285192
Remote Similarity	0.648	NPC114637
Remote Similarity	0.6477	NPC36495
Remote Similarity	0.6477	NPC473003
Remote Similarity	0.6477	NPC469902
Remote Similarity	0.6471	NPC471197
Remote Similarity	0.6471	NPC239357
Remote Similarity	0.6467	NPC470301
Remote Similarity	0.6464	NPC292265
Remote Similarity	0.6458	NPC198401
Remote Similarity	0.6458	NPC202812
Remote Similarity	0.6448	NPC151635
Remote Similarity	0.6447	NPC33742
Remote Similarity	0.6447	NPC205652
Remote Similarity	0.6439	NPC471198
Remote Similarity	0.6437	NPC281094
Remote Similarity	0.6433	NPC268534
Remote Similarity	0.6429	NPC177261
Remote Similarity	0.6425	NPC115232
Remote Similarity	0.6425	NPC472293
Remote Similarity	0.642	NPC211525
Remote Similarity	0.642	NPC153694
Remote Similarity	0.6404	NPC472101
Remote Similarity	0.6404	NPC472120
Remote Similarity	0.6398	NPC473322
Remote Similarity	0.6393	NPC293216
Remote Similarity	0.6392	NPC316282
Remote Similarity	0.6387	NPC476460
Remote Similarity	0.6387	NPC92803
Remote Similarity	0.6384	NPC148468
Remote Similarity	0.6384	NPC243673
Remote Similarity	0.6384	NPC97380
Remote Similarity	0.6384	NPC310403
Remote Similarity	0.6384	NPC469901
Remote Similarity	0.6384	NPC263709
Remote Similarity	0.6384	NPC63210
Remote Similarity	0.6374	NPC470579
Remote Similarity	0.6369	NPC71684
Remote Similarity	0.6368	NPC18890
Remote Similarity	0.6364	NPC470317
Remote Similarity	0.6358	NPC144691
Remote Similarity	0.6358	NPC200589
Remote Similarity	0.6358	NPC477432
Remote Similarity	0.6358	NPC472245
Remote Similarity	0.6352	NPC22746
Remote Similarity	0.6348	NPC315368
Remote Similarity	0.6347	NPC181527
Remote Similarity	0.6347	NPC315224
Remote Similarity	0.634	NPC102592
Remote Similarity	0.634	NPC79356
Remote Similarity	0.6339	NPC161861
Remote Similarity	0.6335	NPC154339
Remote Similarity	0.6333	NPC52059
Remote Similarity	0.6333	NPC472106
Remote Similarity	0.6333	NPC470069
Remote Similarity	0.6328	NPC123241

Drug Structure

NPD951 OpenBabel08201723592D 23 25 0 0 1 0 0 0 0 0999 V2000 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 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 -4.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 15 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002065
DrugBank	DB08910
ChEMBL	CHEMBL43452
IUPHAR/BPS	7348
PharmaGKB
KEGG Drug	D08976
PubChem CID	134780
ChEBI	72690
CAS Number	19171-19-8

Drug Properties

Molecular Weight	273.07
ALogP	-2.7698
MLogP	2.12
XLogP	-0.097
HDA	7
HBD	2
Rotatable Bonds	3
TPSA	113.06
RO5 Violation	0