NPASS drugs

Drug Information

Drug ID:	NPD7399
Drug Name:
Molecular Formula:	C30H25Cl2F3N4OS
Canonical SMILES:	CCc1c(nn(c1c1ccc(s1)C#Cc1ccc(cc1)C(F)(F)F)c1ccc(cc1Cl)Cl)C(=NN1CCCCC1)O
Standard InCHI:	InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
Standard InCHIKey:	VQOCBFYUDSBDCZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7399

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	579
0.1-0.2	5593
0.2-0.3	12964
0.3-0.4	8214
0.4-0.5	2233
0.5-0.6	1294
0.6-0.7	13
0.7-0.8	0
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
Remote Similarity	0.6697	NPC471593
Remote Similarity	0.6473	NPC316910
Remote Similarity	0.6418	NPC477890
Remote Similarity	0.629	NPC49051
Remote Similarity	0.6256	NPC472193
Remote Similarity	0.6182	NPC249662
Remote Similarity	0.6129	NPC158129
Remote Similarity	0.6121	NPC476118
Remote Similarity	0.6038	NPC141353
Remote Similarity	0.6027	NPC471294
Remote Similarity	0.6018	NPC293472
Remote Similarity	0.6	NPC216221
Remote Similarity	0.6	NPC15102
Remote Similarity	0.5982	NPC133306
Remote Similarity	0.5973	NPC134586
Remote Similarity	0.5964	NPC168486
Remote Similarity	0.5964	NPC222592
Remote Similarity	0.5964	NPC164228
Remote Similarity	0.5959	NPC77022
Remote Similarity	0.5956	NPC472294
Remote Similarity	0.5952	NPC288445
Remote Similarity	0.5946	NPC211997
Remote Similarity	0.5943	NPC161108
Remote Similarity	0.5938	NPC192270
Remote Similarity	0.5931	NPC471312
Remote Similarity	0.5931	NPC195314
Remote Similarity	0.5911	NPC48938
Remote Similarity	0.5901	NPC203754
Remote Similarity	0.5901	NPC150048
Remote Similarity	0.5901	NPC288785
Remote Similarity	0.5889	NPC180504
Remote Similarity	0.5882	NPC313791
Remote Similarity	0.588	NPC131718
Remote Similarity	0.5878	NPC149014
Remote Similarity	0.5874	NPC59269
Remote Similarity	0.5865	NPC143325
Remote Similarity	0.5855	NPC102008
Remote Similarity	0.5852	NPC188104
Remote Similarity	0.5844	NPC324149
Remote Similarity	0.584	NPC475070
Remote Similarity	0.584	NPC153467
Remote Similarity	0.5837	NPC173344
Remote Similarity	0.5833	NPC477591
Remote Similarity	0.5833	NPC472844
Remote Similarity	0.5833	NPC135141
Remote Similarity	0.5833	NPC92796
Remote Similarity	0.583	NPC56618
Remote Similarity	0.583	NPC476175
Remote Similarity	0.5822	NPC314919
Remote Similarity	0.5819	NPC329541
Remote Similarity	0.5818	NPC44161
Remote Similarity	0.5818	NPC317430
Remote Similarity	0.5814	NPC477889
Remote Similarity	0.5804	NPC248454
Remote Similarity	0.5796	NPC314394
Remote Similarity	0.5792	NPC39092
Remote Similarity	0.5789	NPC320863
Remote Similarity	0.5789	NPC476319
Remote Similarity	0.5754	NPC192712
Remote Similarity	0.5753	NPC97367
Remote Similarity	0.5753	NPC102423
Remote Similarity	0.5753	NPC159319
Remote Similarity	0.5748	NPC119006
Remote Similarity	0.5748	NPC315062
Remote Similarity	0.5744	NPC476116
Remote Similarity	0.5742	NPC60553
Remote Similarity	0.574	NPC259545
Remote Similarity	0.574	NPC34508
Remote Similarity	0.5739	NPC238242
Remote Similarity	0.5737	NPC98371
Remote Similarity	0.5737	NPC313884
Remote Similarity	0.5732	NPC475774
Remote Similarity	0.5728	NPC37548
Remote Similarity	0.5727	NPC477891
Remote Similarity	0.5725	NPC244897
Remote Similarity	0.5721	NPC476103
Remote Similarity	0.5721	NPC32002
Remote Similarity	0.5721	NPC315348
Remote Similarity	0.572	NPC474916
Remote Similarity	0.572	NPC5145
Remote Similarity	0.572	NPC212213
Remote Similarity	0.5714	NPC329688
Remote Similarity	0.5714	NPC477887
Remote Similarity	0.5714	NPC471579
Remote Similarity	0.5714	NPC189812
Remote Similarity	0.5714	NPC129721
Remote Similarity	0.5709	NPC476041
Remote Similarity	0.5709	NPC304926
Remote Similarity	0.5708	NPC316359
Remote Similarity	0.5708	NPC149402
Remote Similarity	0.5708	NPC59779
Remote Similarity	0.5708	NPC315617
Remote Similarity	0.5708	NPC315214
Remote Similarity	0.5708	NPC316018
Remote Similarity	0.5708	NPC47298
Remote Similarity	0.5708	NPC470505
Remote Similarity	0.5708	NPC314058
Remote Similarity	0.5708	NPC232340
Remote Similarity	0.5708	NPC471177
Remote Similarity	0.5708	NPC470500
Remote Similarity	0.5708	NPC124542
Remote Similarity	0.5702	NPC19679
Remote Similarity	0.5702	NPC477111
Remote Similarity	0.5702	NPC163055
Remote Similarity	0.5696	NPC32200
Remote Similarity	0.5686	NPC267853
Remote Similarity	0.5684	NPC473178
Remote Similarity	0.5682	NPC32028
Remote Similarity	0.5681	NPC316411
Remote Similarity	0.5678	NPC232130
Remote Similarity	0.5677	NPC284678
Remote Similarity	0.5676	NPC63751
Remote Similarity	0.5676	NPC24990
Remote Similarity	0.5673	NPC193370
Remote Similarity	0.5672	NPC106771
Remote Similarity	0.5672	NPC23420
Remote Similarity	0.5672	NPC205254
Remote Similarity	0.5672	NPC303820
Remote Similarity	0.567	NPC208060
Remote Similarity	0.5668	NPC476464
Remote Similarity	0.5668	NPC285469
Remote Similarity	0.5664	NPC326575
Remote Similarity	0.5664	NPC161242
Remote Similarity	0.5662	NPC81229
Remote Similarity	0.5662	NPC255229
Remote Similarity	0.566	NPC478030
Remote Similarity	0.5659	NPC35042
Remote Similarity	0.5656	NPC471178
Remote Similarity	0.5654	NPC265576
Remote Similarity	0.5654	NPC187951
Remote Similarity	0.5652	NPC103687
Remote Similarity	0.5652	NPC132631
Remote Similarity	0.5652	NPC473189
Remote Similarity	0.565	NPC477888
Remote Similarity	0.5649	NPC52909
Remote Similarity	0.5649	NPC94211
Remote Similarity	0.5649	NPC475935
Remote Similarity	0.5648	NPC469765
Remote Similarity	0.5648	NPC259644
Remote Similarity	0.5648	NPC469760
Remote Similarity	0.5648	NPC469763
Remote Similarity	0.5648	NPC73952
Remote Similarity	0.5648	NPC25008
Remote Similarity	0.5648	NPC469786
Remote Similarity	0.5647	NPC128751
Remote Similarity	0.5645	NPC79386
Remote Similarity	0.5642	NPC26850
Remote Similarity	0.5641	NPC99666
Remote Similarity	0.5639	NPC133261
Remote Similarity	0.5639	NPC270009
Remote Similarity	0.5639	NPC472443
Remote Similarity	0.5638	NPC61637
Remote Similarity	0.5638	NPC314957
Remote Similarity	0.5635	NPC130570
Remote Similarity	0.5633	NPC243058
Remote Similarity	0.5633	NPC124636
Remote Similarity	0.5631	NPC98187
Remote Similarity	0.563	NPC476167
Remote Similarity	0.5622	NPC75540
Remote Similarity	0.5622	NPC80597
Remote Similarity	0.5622	NPC212376
Remote Similarity	0.5622	NPC211572
Remote Similarity	0.5622	NPC470507
Remote Similarity	0.5622	NPC469497
Remote Similarity	0.5622	NPC38736
Remote Similarity	0.5622	NPC106833
Remote Similarity	0.5622	NPC70922
Remote Similarity	0.562	NPC477113
Remote Similarity	0.5616	NPC84508
Remote Similarity	0.5615	NPC469589
Remote Similarity	0.5614	NPC25316
Remote Similarity	0.5614	NPC263485
Remote Similarity	0.5614	NPC229160
Remote Similarity	0.5613	NPC242556
Remote Similarity	0.5612	NPC77555
Remote Similarity	0.5607	NPC249040
Remote Similarity	0.5605	NPC183407
Remote Similarity	0.5603	NPC473177
Remote Similarity	0.5603	NPC477516
Remote Similarity	0.5602	NPC223427
Remote Similarity	0.56	NPC472123
Remote Similarity	0.56	NPC474409

Drug Structure

NPD7399 OpenBabel08211712022D 42 46 0 0 0 0 0 0 0 0999 V2000 0.7044 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8092 -0.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5413 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9432 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9727 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 1.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2257 -2.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6753 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4073 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 0.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2734 -2.3659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -3.6542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.6180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.7734 -3.2319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 -3.2319 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1394 -1.8659 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 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 1.9487 2.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 0.2274 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 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 1 0 0 0 0 3 5 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 19 2 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 12 3 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 22 2 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 38 1 0 0 0 0 17 38 1 0 0 0 0 18 21 2 0 0 0 0 18 24 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 39 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 36 2 0 0 0 0 28 39 1 0 0 0 0 29 37 2 3 0 0 0 29 40 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001246
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49779607
ChEBI
CAS Number

Drug Properties

Molecular Weight	616.11
ALogP	3.1786
MLogP	3.55
XLogP	10.625
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	81.37
RO5 Violation	1