NPASS drugs

Drug Information

Drug ID:	NPD5079
Drug Name:	Regrelor Disodium
Molecular Formula:	C22H25N6O8P.2Na
Canonical SMILES:	CCN=C(Nc1ncnc2c1ncn2[C@@H]1O[C@@H]([C@@H]2[C@H]1O[C@H](O2)/C=C/c1ccccc1)COP(=O)(O)[O-])[O-].[Na+].[Na+]
Standard InCHI:	InChI=1S/C22H25N6O8P.2Na/c1-2-23-22(29)27-19-16-20(25-11-24-19)28(12-26-16)21-18-17(14(34-21)10-33-37(30,31)32)35-15(36-18)9-8-13-6-4-3-5-7-13;;/h3-9,11-12,14-15,17-18,21H,2,10H2,1H3,(H2,30,31,32)(H2,23,24,25,27,29);;/q;2*+1/p-2/b9-8+;;/t14-,15+,17-,18-,21-;;/m1../s1
Standard InCHIKey:	MKQKPLQMNCXTJE-VEZQGTPESA-L
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5079

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	358
0.1-0.2	3140
0.2-0.3	12705
0.3-0.4	10502
0.4-0.5	2882
0.5-0.6	1175
0.6-0.7	120
0.7-0.8	7
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	0.8065	NPC107160
Intermediate Similarity	0.7991	NPC250178
Intermediate Similarity	0.7955	NPC21461
Intermediate Similarity	0.7873	NPC160666
Intermediate Similarity	0.7848	NPC158055
Intermediate Similarity	0.7296	NPC323091
Intermediate Similarity	0.716	NPC150447
Intermediate Similarity	0.7	NPC313514
Remote Similarity	0.6954	NPC239737
Remote Similarity	0.6939	NPC174802
Remote Similarity	0.6888	NPC164952
Remote Similarity	0.6888	NPC302778
Remote Similarity	0.6888	NPC130586
Remote Similarity	0.6888	NPC212551
Remote Similarity	0.6872	NPC211025
Remote Similarity	0.6872	NPC185991
Remote Similarity	0.6872	NPC85689
Remote Similarity	0.6869	NPC226245
Remote Similarity	0.6845	NPC326529
Remote Similarity	0.6837	NPC321814
Remote Similarity	0.6818	NPC224076
Remote Similarity	0.6812	NPC319100
Remote Similarity	0.6812	NPC324198
Remote Similarity	0.6786	NPC161224
Remote Similarity	0.6784	NPC316618
Remote Similarity	0.6732	NPC326082
Remote Similarity	0.6731	NPC189261
Remote Similarity	0.6718	NPC121222
Remote Similarity	0.6667	NPC309832
Remote Similarity	0.6624	NPC115595
Remote Similarity	0.6615	NPC189068
Remote Similarity	0.6603	NPC317054
Remote Similarity	0.66	NPC469975
Remote Similarity	0.6592	NPC5802
Remote Similarity	0.6582	NPC219313
Remote Similarity	0.6566	NPC150853
Remote Similarity	0.6564	NPC156461
Remote Similarity	0.6564	NPC21448
Remote Similarity	0.6564	NPC107374
Remote Similarity	0.6562	NPC103388
Remote Similarity	0.6562	NPC157821
Remote Similarity	0.6557	NPC473585
Remote Similarity	0.6547	NPC276373
Remote Similarity	0.6531	NPC164665
Remote Similarity	0.6531	NPC477805
Remote Similarity	0.6531	NPC477795
Remote Similarity	0.6531	NPC477806
Remote Similarity	0.6531	NPC477796
Remote Similarity	0.6497	NPC269827
Remote Similarity	0.6473	NPC261595
Remote Similarity	0.6462	NPC229974
Remote Similarity	0.6445	NPC313897
Remote Similarity	0.6442	NPC321458
Remote Similarity	0.6442	NPC324033
Remote Similarity	0.6442	NPC168702
Remote Similarity	0.6442	NPC125659
Remote Similarity	0.6438	NPC238945
Remote Similarity	0.6435	NPC265111
Remote Similarity	0.6359	NPC317821
Remote Similarity	0.6359	NPC209525
Remote Similarity	0.6359	NPC161659
Remote Similarity	0.6337	NPC472816
Remote Similarity	0.6337	NPC207633
Remote Similarity	0.6313	NPC24589
Remote Similarity	0.6303	NPC222174
Remote Similarity	0.6294	NPC314152
Remote Similarity	0.6282	NPC50511
Remote Similarity	0.6281	NPC69843
Remote Similarity	0.6261	NPC17305
Remote Similarity	0.6238	NPC33382
Remote Similarity	0.6227	NPC78941
Remote Similarity	0.6227	NPC282458
Remote Similarity	0.6224	NPC129756
Remote Similarity	0.621	NPC471614
Remote Similarity	0.6203	NPC467439
Remote Similarity	0.6197	NPC471603
Remote Similarity	0.619	NPC472068
Remote Similarity	0.6184	NPC195140
Remote Similarity	0.6184	NPC54537
Remote Similarity	0.6179	NPC319456
Remote Similarity	0.6164	NPC71238
Remote Similarity	0.616	NPC12100
Remote Similarity	0.6154	NPC242923
Remote Similarity	0.6142	NPC472066
Remote Similarity	0.6142	NPC472031
Remote Similarity	0.6142	NPC472067
Remote Similarity	0.6141	NPC130570
Remote Similarity	0.6135	NPC54320
Remote Similarity	0.6135	NPC93365
Remote Similarity	0.6135	NPC311197
Remote Similarity	0.6135	NPC313754
Remote Similarity	0.6118	NPC472027
Remote Similarity	0.6113	NPC223223
Remote Similarity	0.6109	NPC308906
Remote Similarity	0.6108	NPC136349
Remote Similarity	0.6098	NPC89987
Remote Similarity	0.6095	NPC14590
Remote Similarity	0.6087	NPC52238
Remote Similarity	0.6085	NPC54981
Remote Similarity	0.6076	NPC313640
Remote Similarity	0.607	NPC274384
Remote Similarity	0.607	NPC89147
Remote Similarity	0.6066	NPC476492
Remote Similarity	0.6063	NPC315126
Remote Similarity	0.6063	NPC62510
Remote Similarity	0.6063	NPC314774
Remote Similarity	0.6058	NPC471506
Remote Similarity	0.6054	NPC472289
Remote Similarity	0.6049	NPC98371
Remote Similarity	0.6049	NPC313884
Remote Similarity	0.6047	NPC472434
Remote Similarity	0.604	NPC64705
Remote Similarity	0.604	NPC232408
Remote Similarity	0.6039	NPC472834
Remote Similarity	0.6035	NPC233431
Remote Similarity	0.6035	NPC300139
Remote Similarity	0.6034	NPC282247
Remote Similarity	0.6034	NPC473757
Remote Similarity	0.6028	NPC290959
Remote Similarity	0.6026	NPC474767
Remote Similarity	0.602	NPC211820
Remote Similarity	0.602	NPC251233
Remote Similarity	0.6019	NPC328479
Remote Similarity	0.601	NPC30326
Remote Similarity	0.601	NPC33996
Remote Similarity	0.6008	NPC64216
Remote Similarity	0.6	NPC324815
Remote Similarity	0.6	NPC477548
Remote Similarity	0.5992	NPC56271
Remote Similarity	0.599	NPC177169
Remote Similarity	0.599	NPC317746
Remote Similarity	0.5981	NPC120070
Remote Similarity	0.598	NPC296437
Remote Similarity	0.5976	NPC30540
Remote Similarity	0.5968	NPC171393
Remote Similarity	0.5968	NPC295452
Remote Similarity	0.5946	NPC284678
Remote Similarity	0.5942	NPC282531
Remote Similarity	0.5941	NPC318590
Remote Similarity	0.5935	NPC325906
Remote Similarity	0.5935	NPC475258
Remote Similarity	0.592	NPC186619
Remote Similarity	0.5911	NPC476521
Remote Similarity	0.5909	NPC320818
Remote Similarity	0.5906	NPC39092
Remote Similarity	0.5905	NPC469308
Remote Similarity	0.59	NPC54744
Remote Similarity	0.5894	NPC472846
Remote Similarity	0.5892	NPC267811
Remote Similarity	0.5891	NPC476433
Remote Similarity	0.5891	NPC476528
Remote Similarity	0.5888	NPC324484
Remote Similarity	0.5885	NPC314882
Remote Similarity	0.5882	NPC320968
Remote Similarity	0.5874	NPC284559
Remote Similarity	0.5871	NPC470266
Remote Similarity	0.587	NPC187145
Remote Similarity	0.587	NPC477633
Remote Similarity	0.5862	NPC476522
Remote Similarity	0.5862	NPC474986
Remote Similarity	0.5862	NPC476013
Remote Similarity	0.5856	NPC472436
Remote Similarity	0.5854	NPC35761
Remote Similarity	0.5854	NPC476408
Remote Similarity	0.5853	NPC471564
Remote Similarity	0.5852	NPC280638
Remote Similarity	0.5849	NPC138018
Remote Similarity	0.5847	NPC237978
Remote Similarity	0.5844	NPC52254
Remote Similarity	0.584	NPC328924
Remote Similarity	0.5837	NPC141377
Remote Similarity	0.583	NPC472110
Remote Similarity	0.583	NPC909
Remote Similarity	0.583	NPC475338
Remote Similarity	0.583	NPC472109
Remote Similarity	0.5829	NPC476219
Remote Similarity	0.5829	NPC476297
Remote Similarity	0.5817	NPC114209
Remote Similarity	0.5806	NPC323244
Remote Similarity	0.5804	NPC99891
Remote Similarity	0.5802	NPC472435
Remote Similarity	0.5792	NPC26679
Remote Similarity	0.5785	NPC147983
Remote Similarity	0.5785	NPC476493
Remote Similarity	0.5785	NPC177996
Remote Similarity	0.5785	NPC288349
Remote Similarity	0.5784	NPC476520
Remote Similarity	0.5783	NPC314954
Remote Similarity	0.5782	NPC472833
Remote Similarity	0.5778	NPC101676
Remote Similarity	0.5776	NPC149708
Remote Similarity	0.5775	NPC18308
Remote Similarity	0.5775	NPC472832
Remote Similarity	0.5769	NPC326694
Remote Similarity	0.5768	NPC221100
Remote Similarity	0.5768	NPC234078
Remote Similarity	0.5767	NPC470203
Remote Similarity	0.5758	NPC292361
Remote Similarity	0.5756	NPC116555
Remote Similarity	0.5749	NPC475271

Drug Structure

NPD5079 OpenBabel08211706322D 41 43 0 0 1 0 0 0 0 0999 V2000 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 6.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 5.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 6.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 5.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0401 5.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 3.8416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0108 3.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 4.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8587 0.0294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3199 2.1474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 0.8384 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3199 0.5294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3199 -0.4706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -2.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 -0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9927 1.2614 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3587 2.6275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 2.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 0.8954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 1.8384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 1.3384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 1.7614 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -0.5004 -1.4998 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 7.3690 -0.5000 0.0000 Na 0 3 0 0 0 15 0 0 0 0 0 0 4.8301 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 3.4935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 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 13 1 0 0 0 0 10 33 1 0 0 0 0 11 24 2 0 0 0 0 11 25 1 0 0 0 0 12 26 2 0 0 0 0 12 28 1 0 0 0 0 14 10 1 1 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 15 9 1 1 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 6 0 0 0 18 21 1 0 0 0 0 18 36 1 6 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 28 1 0 0 0 0 21 28 1 1 0 0 0 21 34 1 0 0 0 0 22 23 2 3 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 27 40 1 0 0 0 0 30 37 1 0 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 32 37 2 0 0 0 0 33 37 1 0 0 0 0 M CHG 4 29 -1 30 -1 38 1 39 1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	530.13
ALogP	-1.5542
MLogP	2.23
XLogP	2.498
HDA	14
HBD	2
Rotatable Bonds	13
TPSA	198.14
RO5 Violation	1