NPASS drugs

Drug Information

Drug ID:	NPD4447
Drug Name:	ATx08-001
Molecular Formula:	C21H23Cl2N3O3S
Canonical SMILES:	CCCCCS(=O)(=O)N=C(c1ccc2c(c1)n(Cc1ccc(cc1Cl)Cl)c(n2)C)O
Standard InCHI:	InChI=1S/C21H23Cl2N3O3S/c1-3-4-5-10-30(28,29)25-21(27)15-7-9-19-20(11-15)26(14(2)24-19)13-16-6-8-17(22)12-18(16)23/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,25,27)
Standard InCHIKey:	UYGZODVVDUIDDQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4447

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	515
0.1-0.2	7226
0.2-0.3	12411
0.3-0.4	6804
0.4-0.5	2405
0.5-0.6	1449
0.6-0.7	79
0.7-0.8	1
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
Intermediate Similarity	0.7005	NPC471609
Remote Similarity	0.6635	NPC477891
Remote Similarity	0.6579	NPC471603
Remote Similarity	0.6568	NPC187145
Remote Similarity	0.6538	NPC476688
Remote Similarity	0.6538	NPC105758
Remote Similarity	0.6538	NPC476686
Remote Similarity	0.6535	NPC242923
Remote Similarity	0.6533	NPC288445
Remote Similarity	0.6528	NPC472289
Remote Similarity	0.6522	NPC278874
Remote Similarity	0.6507	NPC208060
Remote Similarity	0.6482	NPC114209
Remote Similarity	0.6449	NPC39092
Remote Similarity	0.6434	NPC471614
Remote Similarity	0.6402	NPC144114
Remote Similarity	0.6398	NPC317054
Remote Similarity	0.6389	NPC476341
Remote Similarity	0.638	NPC195314
Remote Similarity	0.6336	NPC282247
Remote Similarity	0.6333	NPC164664
Remote Similarity	0.6329	NPC224632
Remote Similarity	0.6318	NPC2497
Remote Similarity	0.6311	NPC300238
Remote Similarity	0.6303	NPC158129
Remote Similarity	0.6283	NPC469308
Remote Similarity	0.6271	NPC250178
Remote Similarity	0.6271	NPC308906
Remote Similarity	0.6233	NPC280638
Remote Similarity	0.623	NPC472031
Remote Similarity	0.623	NPC472066
Remote Similarity	0.623	NPC472067
Remote Similarity	0.6211	NPC54537
Remote Similarity	0.6194	NPC30540
Remote Similarity	0.6167	NPC130570
Remote Similarity	0.6157	NPC107160
Remote Similarity	0.6147	NPC243058
Remote Similarity	0.6143	NPC476118
Remote Similarity	0.6141	NPC313884
Remote Similarity	0.6141	NPC98371
Remote Similarity	0.614	NPC134586
Remote Similarity	0.6136	NPC314573
Remote Similarity	0.6119	NPC203635
Remote Similarity	0.6111	NPC211997
Remote Similarity	0.6109	NPC254762
Remote Similarity	0.6107	NPC472844
Remote Similarity	0.6082	NPC160666
Remote Similarity	0.6082	NPC21461
Remote Similarity	0.6081	NPC230805
Remote Similarity	0.6076	NPC62995
Remote Similarity	0.6073	NPC158055
Remote Similarity	0.6068	NPC469975
Remote Similarity	0.6065	NPC315715
Remote Similarity	0.6063	NPC90415
Remote Similarity	0.6061	NPC216159
Remote Similarity	0.6061	NPC475070
Remote Similarity	0.6056	NPC171393
Remote Similarity	0.6056	NPC295452
Remote Similarity	0.6052	NPC71238
Remote Similarity	0.6049	NPC103687
Remote Similarity	0.6049	NPC132631
Remote Similarity	0.6047	NPC314557
Remote Similarity	0.6047	NPC471294
Remote Similarity	0.604	NPC42483
Remote Similarity	0.6037	NPC219848
Remote Similarity	0.6037	NPC326575
Remote Similarity	0.6035	NPC474188
Remote Similarity	0.6032	NPC477806
Remote Similarity	0.6032	NPC477795
Remote Similarity	0.6032	NPC477805
Remote Similarity	0.6032	NPC477796
Remote Similarity	0.6027	NPC192270
Remote Similarity	0.6027	NPC314394
Remote Similarity	0.6024	NPC472068
Remote Similarity	0.6017	NPC294620
Remote Similarity	0.6009	NPC256268
Remote Similarity	0.6	NPC315822
Remote Similarity	0.6	NPC156003
Remote Similarity	0.6	NPC133306
Remote Similarity	0.6	NPC477591
Remote Similarity	0.5991	NPC288785
Remote Similarity	0.5981	NPC141353
Remote Similarity	0.5981	NPC317430
Remote Similarity	0.5975	NPC54981
Remote Similarity	0.5974	NPC57398
Remote Similarity	0.5974	NPC211813
Remote Similarity	0.5972	NPC255229
Remote Similarity	0.5972	NPC81229
Remote Similarity	0.5971	NPC282531
Remote Similarity	0.5963	NPC293472
Remote Similarity	0.5952	NPC129721
Remote Similarity	0.5948	NPC200836
Remote Similarity	0.5944	NPC94428
Remote Similarity	0.5944	NPC263937
Remote Similarity	0.5939	NPC474916
Remote Similarity	0.5939	NPC102008
Remote Similarity	0.5938	NPC246700
Remote Similarity	0.5936	NPC133261
Remote Similarity	0.5933	NPC476297
Remote Similarity	0.5933	NPC476219
Remote Similarity	0.5928	NPC48938
Remote Similarity	0.5917	NPC24594
Remote Similarity	0.5917	NPC472122
Remote Similarity	0.5911	NPC116622
Remote Similarity	0.5906	NPC316756
Remote Similarity	0.5903	NPC473178
Remote Similarity	0.5899	NPC313791
Remote Similarity	0.5896	NPC131718
Remote Similarity	0.5891	NPC56271
Remote Similarity	0.5887	NPC119006
Remote Similarity	0.5885	NPC36168
Remote Similarity	0.588	NPC53144
Remote Similarity	0.588	NPC280548
Remote Similarity	0.5872	NPC469938
Remote Similarity	0.5871	NPC1203
Remote Similarity	0.587	NPC212213
Remote Similarity	0.5869	NPC16667
Remote Similarity	0.5868	NPC136924
Remote Similarity	0.5865	NPC5145
Remote Similarity	0.5864	NPC88363
Remote Similarity	0.5861	NPC46970
Remote Similarity	0.5859	NPC324149
Remote Similarity	0.5859	NPC99666
Remote Similarity	0.5858	NPC31700
Remote Similarity	0.5856	NPC19679
Remote Similarity	0.5855	NPC314648
Remote Similarity	0.5847	NPC69843
Remote Similarity	0.5845	NPC121903
Remote Similarity	0.5845	NPC56618
Remote Similarity	0.5844	NPC476175
Remote Similarity	0.5841	NPC471593
Remote Similarity	0.584	NPC63109
Remote Similarity	0.5837	NPC15840
Remote Similarity	0.5837	NPC187827
Remote Similarity	0.5837	NPC472105
Remote Similarity	0.5833	NPC177056
Remote Similarity	0.5833	NPC88121
Remote Similarity	0.583	NPC476124
Remote Similarity	0.583	NPC476121
Remote Similarity	0.583	NPC475841
Remote Similarity	0.583	NPC474145
Remote Similarity	0.583	NPC190007
Remote Similarity	0.5829	NPC285469
Remote Similarity	0.5826	NPC34508
Remote Similarity	0.5826	NPC153042
Remote Similarity	0.5819	NPC249040
Remote Similarity	0.5818	NPC248454
Remote Similarity	0.5817	NPC150447
Remote Similarity	0.5813	NPC32002
Remote Similarity	0.5813	NPC315348
Remote Similarity	0.5812	NPC223427
Remote Similarity	0.5811	NPC113626
Remote Similarity	0.5811	NPC47596
Remote Similarity	0.5805	NPC243850
Remote Similarity	0.5805	NPC53344
Remote Similarity	0.5804	NPC15102
Remote Similarity	0.5804	NPC94943
Remote Similarity	0.5796	NPC128751
Remote Similarity	0.5794	NPC35042
Remote Similarity	0.5792	NPC471312
Remote Similarity	0.5792	NPC472443
Remote Similarity	0.5789	NPC60006
Remote Similarity	0.5787	NPC472259
Remote Similarity	0.5785	NPC476041
Remote Similarity	0.5785	NPC472110
Remote Similarity	0.5785	NPC472109
Remote Similarity	0.5785	NPC304926
Remote Similarity	0.5783	NPC242209
Remote Similarity	0.5778	NPC171171
Remote Similarity	0.5776	NPC476167
Remote Similarity	0.5775	NPC67056
Remote Similarity	0.5771	NPC469497
Remote Similarity	0.5771	NPC95783
Remote Similarity	0.5771	NPC106833
Remote Similarity	0.5767	NPC102423
Remote Similarity	0.5766	NPC323244
Remote Similarity	0.5763	NPC314855
Remote Similarity	0.5763	NPC315638
Remote Similarity	0.5763	NPC313345
Remote Similarity	0.5763	NPC472111
Remote Similarity	0.5763	NPC313796
Remote Similarity	0.576	NPC300114
Remote Similarity	0.576	NPC63751
Remote Similarity	0.5759	NPC285923
Remote Similarity	0.5756	NPC469589
Remote Similarity	0.5756	NPC60553
Remote Similarity	0.5753	NPC472123
Remote Similarity	0.5753	NPC474409
Remote Similarity	0.575	NPC184437
Remote Similarity	0.5749	NPC35761
Remote Similarity	0.5748	NPC25899
Remote Similarity	0.5743	NPC237978
Remote Similarity	0.5738	NPC315545
Remote Similarity	0.5738	NPC314297
Remote Similarity	0.5733	NPC192315
Remote Similarity	0.5733	NPC314002
Remote Similarity	0.5733	NPC62510
Remote Similarity	0.5733	NPC239954
Remote Similarity	0.5732	NPC85273
Remote Similarity	0.5728	NPC477890

Drug Structure

NPD4447 OpenBabel08211705262D 31 33 0 0 0 0 0 0 0 0999 V2000 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 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 0 0 0 0 0 0 0 0 0 0 2.7670 1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 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 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3512 3.3175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 0.3364 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 3.5102 2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 2.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 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 0.6570 2.9574 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 3.6776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4781 -0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6691 0.7431 0.0000 N 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 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 24 2 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 16 18 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 25 2 3 0 0 0 21 27 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 29 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011252
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	467.08
ALogP	-0.3894
MLogP	2.78
XLogP	5.99
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	92.93
RO5 Violation	1