NPASS drugs

Drug Information

Drug ID:	NPD5080
Drug Name:	Regrelor
Molecular Formula:	C22H25N6O8P
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
Standard InCHI:	InChI=1S/C22H25N6O8P/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)/b9-8+/t14-,15+,17-,18-,21-/m1/s1
Standard InCHIKey:	NXHAXEBZOXCDKD-XIXRRVGJSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5080

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	339
0.1-0.2	2861
0.2-0.3	12298
0.3-0.4	11079
0.4-0.5	2969
0.5-0.6	1211
0.6-0.7	124
0.7-0.8	6
0.8-0.85	3
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	0.8111	NPC107160
Intermediate Similarity	0.8037	NPC250178
Intermediate Similarity	0.8	NPC21461
Intermediate Similarity	0.7919	NPC160666
Intermediate Similarity	0.7892	NPC158055
Intermediate Similarity	0.7347	NPC323091
Intermediate Similarity	0.7202	NPC150447
Intermediate Similarity	0.7048	NPC313514
Intermediate Similarity	0.7005	NPC239737
Remote Similarity	0.699	NPC174802
Remote Similarity	0.6939	NPC212551
Remote Similarity	0.6939	NPC164952
Remote Similarity	0.6939	NPC302778
Remote Similarity	0.6939	NPC130586
Remote Similarity	0.6923	NPC211025
Remote Similarity	0.6923	NPC85689
Remote Similarity	0.6923	NPC185991
Remote Similarity	0.6919	NPC226245
Remote Similarity	0.6893	NPC326529
Remote Similarity	0.6888	NPC321814
Remote Similarity	0.6869	NPC224076
Remote Similarity	0.686	NPC324198
Remote Similarity	0.686	NPC319100
Remote Similarity	0.6837	NPC161224
Remote Similarity	0.6834	NPC316618
Remote Similarity	0.678	NPC326082
Remote Similarity	0.6779	NPC189261
Remote Similarity	0.6769	NPC121222
Remote Similarity	0.6718	NPC309832
Remote Similarity	0.6667	NPC189068
Remote Similarity	0.665	NPC469975
Remote Similarity	0.6637	NPC5802
Remote Similarity	0.6633	NPC219313
Remote Similarity	0.6616	NPC150853
Remote Similarity	0.6615	NPC156461
Remote Similarity	0.6615	NPC21448
Remote Similarity	0.6615	NPC107374
Remote Similarity	0.6607	NPC103388
Remote Similarity	0.6607	NPC157821
Remote Similarity	0.6597	NPC115595
Remote Similarity	0.6592	NPC276373
Remote Similarity	0.6582	NPC164665
Remote Similarity	0.6571	NPC477795
Remote Similarity	0.6571	NPC477806
Remote Similarity	0.6571	NPC477805
Remote Similarity	0.6571	NPC317054
Remote Similarity	0.6571	NPC477796
Remote Similarity	0.6548	NPC269827
Remote Similarity	0.6526	NPC473585
Remote Similarity	0.6522	NPC261595
Remote Similarity	0.6513	NPC229974
Remote Similarity	0.6493	NPC313897
Remote Similarity	0.649	NPC324033
Remote Similarity	0.649	NPC125659
Remote Similarity	0.649	NPC168702
Remote Similarity	0.649	NPC321458
Remote Similarity	0.6481	NPC238945
Remote Similarity	0.6481	NPC265111
Remote Similarity	0.641	NPC161659
Remote Similarity	0.641	NPC209525
Remote Similarity	0.641	NPC317821
Remote Similarity	0.6386	NPC472816
Remote Similarity	0.6386	NPC207633
Remote Similarity	0.6359	NPC24589
Remote Similarity	0.6351	NPC222174
Remote Similarity	0.6345	NPC314152
Remote Similarity	0.6322	NPC69843
Remote Similarity	0.6286	NPC33382
Remote Similarity	0.6276	NPC129756
Remote Similarity	0.6273	NPC282458
Remote Similarity	0.6273	NPC78941
Remote Similarity	0.6255	NPC50511
Remote Similarity	0.6239	NPC471603
Remote Similarity	0.6234	NPC17305
Remote Similarity	0.6232	NPC195140
Remote Similarity	0.623	NPC472068
Remote Similarity	0.6228	NPC54537
Remote Similarity	0.6226	NPC319456
Remote Similarity	0.6207	NPC71238
Remote Similarity	0.6203	NPC12100
Remote Similarity	0.6197	NPC242923
Remote Similarity	0.6185	NPC471614
Remote Similarity	0.6184	NPC313754
Remote Similarity	0.6184	NPC54320
Remote Similarity	0.6184	NPC311197
Remote Similarity	0.6184	NPC93365
Remote Similarity	0.6183	NPC130570
Remote Similarity	0.6181	NPC472067
Remote Similarity	0.6181	NPC472066
Remote Similarity	0.6181	NPC472031
Remote Similarity	0.6176	NPC467439
Remote Similarity	0.6158	NPC136349
Remote Similarity	0.6154	NPC223223
Remote Similarity	0.6151	NPC308906
Remote Similarity	0.6143	NPC14590
Remote Similarity	0.6138	NPC89987
Remote Similarity	0.6135	NPC52238
Remote Similarity	0.6128	NPC54981
Remote Similarity	0.6119	NPC274384
Remote Similarity	0.6119	NPC89147
Remote Similarity	0.6118	NPC313640
Remote Similarity	0.6109	NPC62510
Remote Similarity	0.6107	NPC476492
Remote Similarity	0.6102	NPC314774
Remote Similarity	0.6102	NPC315126
Remote Similarity	0.61	NPC471506
Remote Similarity	0.6099	NPC472289
Remote Similarity	0.6092	NPC472027
Remote Similarity	0.6091	NPC313884
Remote Similarity	0.6091	NPC98371
Remote Similarity	0.6089	NPC232408
Remote Similarity	0.6089	NPC64705
Remote Similarity	0.6087	NPC472434
Remote Similarity	0.6087	NPC472834
Remote Similarity	0.6079	NPC233431
Remote Similarity	0.6079	NPC300139
Remote Similarity	0.6076	NPC282247
Remote Similarity	0.6075	NPC290959
Remote Similarity	0.607	NPC211820
Remote Similarity	0.607	NPC251233
Remote Similarity	0.607	NPC474767
Remote Similarity	0.6068	NPC328479
Remote Similarity	0.6061	NPC33996
Remote Similarity	0.6061	NPC30326
Remote Similarity	0.6049	NPC64216
Remote Similarity	0.6043	NPC477548
Remote Similarity	0.604	NPC177169
Remote Similarity	0.604	NPC317746
Remote Similarity	0.6039	NPC324815
Remote Similarity	0.6029	NPC120070
Remote Similarity	0.6008	NPC171393
Remote Similarity	0.6008	NPC473757
Remote Similarity	0.6008	NPC295452
Remote Similarity	0.599	NPC318590
Remote Similarity	0.599	NPC282531
Remote Similarity	0.5981	NPC325906
Remote Similarity	0.597	NPC186619
Remote Similarity	0.5969	NPC56271
Remote Similarity	0.596	NPC320818
Remote Similarity	0.5952	NPC30540
Remote Similarity	0.595	NPC296437
Remote Similarity	0.5945	NPC39092
Remote Similarity	0.5941	NPC54744
Remote Similarity	0.5935	NPC324484
Remote Similarity	0.5932	NPC472846
Remote Similarity	0.5924	NPC320968
Remote Similarity	0.5923	NPC314882
Remote Similarity	0.5919	NPC284678
Remote Similarity	0.5911	NPC475258
Remote Similarity	0.5906	NPC477633
Remote Similarity	0.5896	NPC138018
Remote Similarity	0.5895	NPC280638
Remote Similarity	0.5894	NPC472436
Remote Similarity	0.5894	NPC35761
Remote Similarity	0.5891	NPC471564
Remote Similarity	0.5887	NPC237978
Remote Similarity	0.5885	NPC52254
Remote Similarity	0.5882	NPC476521
Remote Similarity	0.588	NPC469308
Remote Similarity	0.588	NPC328924
Remote Similarity	0.5874	NPC472110
Remote Similarity	0.5874	NPC472109
Remote Similarity	0.5868	NPC267811
Remote Similarity	0.5862	NPC476528
Remote Similarity	0.5862	NPC476433
Remote Similarity	0.5848	NPC284559
Remote Similarity	0.5847	NPC323244
Remote Similarity	0.5847	NPC187145
Remote Similarity	0.5843	NPC99891
Remote Similarity	0.5842	NPC470266
Remote Similarity	0.584	NPC472435
Remote Similarity	0.5833	NPC476522
Remote Similarity	0.5833	NPC474986
Remote Similarity	0.5833	NPC476013
Remote Similarity	0.5826	NPC288349
Remote Similarity	0.5826	NPC177996
Remote Similarity	0.5826	NPC147983
Remote Similarity	0.5825	NPC476408
Remote Similarity	0.5824	NPC476493
Remote Similarity	0.5822	NPC101676
Remote Similarity	0.5819	NPC149708
Remote Similarity	0.5817	NPC326694
Remote Similarity	0.5811	NPC141377
Remote Similarity	0.5806	NPC475338
Remote Similarity	0.5806	NPC909
Remote Similarity	0.5802	NPC476297
Remote Similarity	0.5802	NPC476219
Remote Similarity	0.5801	NPC292361
Remote Similarity	0.5792	NPC472122
Remote Similarity	0.5792	NPC24594
Remote Similarity	0.5789	NPC469501
Remote Similarity	0.5789	NPC475271
Remote Similarity	0.5789	NPC469470
Remote Similarity	0.5789	NPC114209
Remote Similarity	0.5787	NPC193761
Remote Similarity	0.5787	NPC476874
Remote Similarity	0.5781	NPC474145
Remote Similarity	0.5781	NPC475841
Remote Similarity	0.5779	NPC281049
Remote Similarity	0.5779	NPC82070

Drug Structure

NPD5080 OpenBabel08211706322D 41 45 0 0 1 0 0 0 0 0999 V2000 -5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 6.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 5.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7778 6.5182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 5.0319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0868 5.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 3.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 3.1298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 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 0.4176 4.8240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 0.0607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3665 2.1788 0.0000 C 0 0 1 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 1.3176 0.8698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3665 0.5607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 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 0.3665 -0.4393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6831 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.8090 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 -2.6831 -4.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0394 1.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 2.6588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 2.2928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 0.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -0.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 1.8698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 1.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 1.7928 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -5.0522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 1.7928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9054 3.5248 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 38 1 0 0 0 0 29 39 1 0 0 0 0 30 37 1 0 0 0 0 30 40 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 END $$$$

External Identifiers

TTD	DIB016111
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11273179
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.15
ALogP	-0.1986
MLogP	2.23
XLogP	2.498
HDA	14
HBD	4
Rotatable Bonds	13
TPSA	192.48
RO5 Violation	1