NPASS drugs

Drug Information

Drug ID:	NPD7442
Drug Name:
Molecular Formula:	C30H33Cl2F2N5O2
Canonical SMILES:	OC(=N)C1CN(CCCCC(c2ccc(cc2)F)c2ccc(cc2)F)CCN1CC(=Nc1c(Cl)cc(cc1Cl)N)O
Standard InCHI:	InChI=1S/C30H33Cl2F2N5O2/c31-25-15-23(35)16-26(32)29(25)37-28(40)18-39-14-13-38(17-27(39)30(36)41)12-2-1-3-24(19-4-8-21(33)9-5-19)20-6-10-22(34)11-7-20/h4-11,15-16,24,27H,1-3,12-14,17-18,35H2,(H2,36,41)(H,37,40)
Standard InCHIKey:	IWMYIWLIESDFRZ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7442

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	296
0.1-0.2	2439
0.2-0.3	12268
0.3-0.4	11245
0.4-0.5	3434
0.5-0.6	1180
0.6-0.7	28
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	0.6923	NPC313352
Remote Similarity	0.6623	NPC317564
Remote Similarity	0.6527	NPC254798
Remote Similarity	0.6433	NPC469949
Remote Similarity	0.6364	NPC475915
Remote Similarity	0.6329	NPC478079
Remote Similarity	0.6319	NPC325599
Remote Similarity	0.6209	NPC313449
Remote Similarity	0.6169	NPC264580
Remote Similarity	0.6136	NPC104345
Remote Similarity	0.6124	NPC133470
Remote Similarity	0.6124	NPC289776
Remote Similarity	0.6124	NPC191863
Remote Similarity	0.6108	NPC243162
Remote Similarity	0.6104	NPC192209
Remote Similarity	0.6089	NPC189116
Remote Similarity	0.6078	NPC471663
Remote Similarity	0.6071	NPC32002
Remote Similarity	0.6071	NPC315348
Remote Similarity	0.6069	NPC291610
Remote Similarity	0.6059	NPC472103
Remote Similarity	0.6051	NPC71684
Remote Similarity	0.604	NPC77294
Remote Similarity	0.6039	NPC470544
Remote Similarity	0.6027	NPC471310
Remote Similarity	0.6025	NPC476950
Remote Similarity	0.6013	NPC205652
Remote Similarity	0.6	NPC470545
Remote Similarity	0.5989	NPC476464
Remote Similarity	0.5989	NPC477156
Remote Similarity	0.5989	NPC477157
Remote Similarity	0.5988	NPC111428
Remote Similarity	0.5979	NPC472294
Remote Similarity	0.5976	NPC53044
Remote Similarity	0.5962	NPC470546
Remote Similarity	0.5951	NPC9856
Remote Similarity	0.5933	NPC302790
Remote Similarity	0.593	NPC116519
Remote Similarity	0.5922	NPC475990
Remote Similarity	0.5922	NPC221786
Remote Similarity	0.5922	NPC474880
Remote Similarity	0.5909	NPC470550
Remote Similarity	0.5896	NPC472100
Remote Similarity	0.5892	NPC472123
Remote Similarity	0.589	NPC473322
Remote Similarity	0.5889	NPC68650
Remote Similarity	0.5889	NPC229173
Remote Similarity	0.5875	NPC328683
Remote Similarity	0.5875	NPC283130
Remote Similarity	0.5872	NPC477890
Remote Similarity	0.5864	NPC252794
Remote Similarity	0.5864	NPC307396
Remote Similarity	0.586	NPC320656
Remote Similarity	0.5858	NPC471312
Remote Similarity	0.5852	NPC206592
Remote Similarity	0.5844	NPC296163
Remote Similarity	0.5824	NPC476118
Remote Similarity	0.5818	NPC255447
Remote Similarity	0.5815	NPC317430
Remote Similarity	0.581	NPC84317
Remote Similarity	0.5808	NPC184437
Remote Similarity	0.5805	NPC264589
Remote Similarity	0.5799	NPC316906
Remote Similarity	0.5795	NPC276430
Remote Similarity	0.5793	NPC311242
Remote Similarity	0.5789	NPC88097
Remote Similarity	0.5789	NPC316202
Remote Similarity	0.5769	NPC85651
Remote Similarity	0.5764	NPC329430
Remote Similarity	0.5759	NPC220698
Remote Similarity	0.5759	NPC139291
Remote Similarity	0.5759	NPC472108
Remote Similarity	0.5759	NPC472109
Remote Similarity	0.5759	NPC472110
Remote Similarity	0.5751	NPC94752
Remote Similarity	0.5746	NPC154478
Remote Similarity	0.5742	NPC187036
Remote Similarity	0.5739	NPC321617
Remote Similarity	0.5732	NPC125416
Remote Similarity	0.573	NPC470233
Remote Similarity	0.5724	NPC25565
Remote Similarity	0.5723	NPC476454
Remote Similarity	0.5714	NPC316435
Remote Similarity	0.5714	NPC469735
Remote Similarity	0.5706	NPC37548
Remote Similarity	0.5706	NPC474926
Remote Similarity	0.5706	NPC101719
Remote Similarity	0.5705	NPC471318
Remote Similarity	0.5704	NPC191444
Remote Similarity	0.5704	NPC78154
Remote Similarity	0.5699	NPC116961
Remote Similarity	0.5699	NPC474897
Remote Similarity	0.5698	NPC22082
Remote Similarity	0.5698	NPC186284
Remote Similarity	0.5694	NPC471309
Remote Similarity	0.5691	NPC469938
Remote Similarity	0.5691	NPC189812
Remote Similarity	0.5691	NPC329688
Remote Similarity	0.5691	NPC475097
Remote Similarity	0.5691	NPC222029
Remote Similarity	0.5689	NPC476689
Remote Similarity	0.5689	NPC476687
Remote Similarity	0.5689	NPC476685
Remote Similarity	0.5685	NPC473501
Remote Similarity	0.5685	NPC475439
Remote Similarity	0.5684	NPC133261
Remote Similarity	0.5683	NPC472121
Remote Similarity	0.5682	NPC469740
Remote Similarity	0.5664	NPC470926
Remote Similarity	0.5661	NPC471743
Remote Similarity	0.5661	NPC24594
Remote Similarity	0.5661	NPC472122
Remote Similarity	0.5659	NPC473003
Remote Similarity	0.5659	NPC477591
Remote Similarity	0.5658	NPC434
Remote Similarity	0.5658	NPC79618
Remote Similarity	0.5652	NPC271797
Remote Similarity	0.5652	NPC21174
Remote Similarity	0.565	NPC477974
Remote Similarity	0.565	NPC109787
Remote Similarity	0.5647	NPC198988
Remote Similarity	0.5645	NPC63751
Remote Similarity	0.5644	NPC222466
Remote Similarity	0.5644	NPC22746
Remote Similarity	0.564	NPC469427
Remote Similarity	0.564	NPC469426
Remote Similarity	0.564	NPC130251
Remote Similarity	0.5634	NPC176858
Remote Similarity	0.5633	NPC147957
Remote Similarity	0.5633	NPC239357
Remote Similarity	0.5632	NPC63157
Remote Similarity	0.5632	NPC326575
Remote Similarity	0.5632	NPC68354
Remote Similarity	0.5632	NPC473868
Remote Similarity	0.5632	NPC314287
Remote Similarity	0.5628	NPC477158
Remote Similarity	0.5625	NPC470440
Remote Similarity	0.5622	NPC265576
Remote Similarity	0.5615	NPC194411
Remote Similarity	0.5614	NPC132636
Remote Similarity	0.5614	NPC325252
Remote Similarity	0.5606	NPC316018
Remote Similarity	0.5606	NPC315617
Remote Similarity	0.5606	NPC314058
Remote Similarity	0.5606	NPC316359
Remote Similarity	0.56	NPC311330
Remote Similarity	0.56	NPC314114
Remote Similarity	0.56	NPC20144

Drug Structure

NPD7442 OpenBabel08211712022D 46 49 0 0 1 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 3 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 -1.7321 3.0000 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 -0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 24 1 0 0 0 0 4 8 1 0 0 0 0 4 19 2 0 0 0 0 5 9 2 0 0 0 0 5 19 1 0 0 0 0 6 10 1 0 0 0 0 6 20 2 0 0 0 0 7 11 2 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 26 2 0 0 0 0 17 27 1 0 0 0 0 17 38 1 0 0 0 0 18 28 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 20 24 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 28 37 2 3 0 0 0 28 40 1 0 0 0 0 29 37 1 0 0 0 0 30 36 2 0 0 0 0 30 41 1 0 0 0 0 35 42 1 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 40 45 1 0 0 0 0 41 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011685
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60849
ChEBI
CAS Number

Drug Properties

Molecular Weight	603.20
ALogP	0.7975
MLogP	3.55
XLogP	7.468
HDA	7
HBD	4
Rotatable Bonds	18
TPSA	109.17
RO5 Violation	2