NPASS drugs

Drug Information

Drug ID:	NPD7218
Drug Name:
Molecular Formula:	C29H32ClN3O4
Canonical SMILES:	CC[C@@]1(O)CC(=O)OCc2c1cc1c3nc4cc(Cl)c(cc4c(c3Cn1c2=O)CN1CCC(CC1)C)C
Standard InCHI:	InChI=1S/C29H32ClN3O4/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27/h9-11,16,36H,4-8,12-15H2,1-3H3/t29-/m1/s1
Standard InCHIKey:	KAQREZSTQZWNAG-GDLZYMKVSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7218

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	246
0.1-0.2	1367
0.2-0.3	6587
0.3-0.4	16145
0.4-0.5	3666
0.5-0.6	2125
0.6-0.7	736
0.7-0.8	15
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	0.8182	NPC129909
Intermediate Similarity	0.8083	NPC28848
Intermediate Similarity	0.8083	NPC14325
Intermediate Similarity	0.798	NPC311858
Intermediate Similarity	0.797	NPC470003
Intermediate Similarity	0.7902	NPC192674
Intermediate Similarity	0.79	NPC61435
Intermediate Similarity	0.7512	NPC151781
Intermediate Similarity	0.7512	NPC74562
Intermediate Similarity	0.7512	NPC316181
Intermediate Similarity	0.7488	NPC477548
Intermediate Similarity	0.7309	NPC128115
Intermediate Similarity	0.7089	NPC245916
Intermediate Similarity	0.707	NPC241024
Intermediate Similarity	0.7048	NPC175474
Intermediate Similarity	0.7028	NPC55493
Intermediate Similarity	0.7021	NPC177056
Intermediate Similarity	0.7	NPC472323
Remote Similarity	0.6959	NPC49196
Remote Similarity	0.6959	NPC313985
Remote Similarity	0.6959	NPC195461
Remote Similarity	0.6959	NPC249150
Remote Similarity	0.6959	NPC79129
Remote Similarity	0.6959	NPC81654
Remote Similarity	0.6957	NPC24864
Remote Similarity	0.6952	NPC66210
Remote Similarity	0.6944	NPC52557
Remote Similarity	0.6942	NPC326575
Remote Similarity	0.6905	NPC472107
Remote Similarity	0.6905	NPC79062
Remote Similarity	0.6893	NPC472122
Remote Similarity	0.6893	NPC24594
Remote Similarity	0.689	NPC472104
Remote Similarity	0.6889	NPC317752
Remote Similarity	0.6887	NPC102338
Remote Similarity	0.6887	NPC111602
Remote Similarity	0.6887	NPC63199
Remote Similarity	0.6887	NPC196251
Remote Similarity	0.6881	NPC199851
Remote Similarity	0.6881	NPC254240
Remote Similarity	0.6881	NPC294909
Remote Similarity	0.6881	NPC128265
Remote Similarity	0.6881	NPC312870
Remote Similarity	0.6878	NPC277350
Remote Similarity	0.6875	NPC15840
Remote Similarity	0.6872	NPC478077
Remote Similarity	0.6866	NPC50503
Remote Similarity	0.6857	NPC258480
Remote Similarity	0.6857	NPC472119
Remote Similarity	0.6844	NPC318299
Remote Similarity	0.6822	NPC323198
Remote Similarity	0.6822	NPC472097
Remote Similarity	0.6812	NPC52254
Remote Similarity	0.6809	NPC300114
Remote Similarity	0.6806	NPC19692
Remote Similarity	0.6806	NPC220151
Remote Similarity	0.6794	NPC472105
Remote Similarity	0.6794	NPC187827
Remote Similarity	0.6791	NPC472113
Remote Similarity	0.678	NPC116961
Remote Similarity	0.678	NPC65080
Remote Similarity	0.6771	NPC474905
Remote Similarity	0.6769	NPC82070
Remote Similarity	0.6762	NPC192270
Remote Similarity	0.6752	NPC476491
Remote Similarity	0.6731	NPC288785
Remote Similarity	0.673	NPC472108
Remote Similarity	0.673	NPC139291
Remote Similarity	0.673	NPC472109
Remote Similarity	0.673	NPC143533
Remote Similarity	0.673	NPC472110
Remote Similarity	0.6726	NPC238457
Remote Similarity	0.6726	NPC204303
Remote Similarity	0.6712	NPC102008
Remote Similarity	0.6711	NPC284102
Remote Similarity	0.67	NPC194881
Remote Similarity	0.6698	NPC314333
Remote Similarity	0.6698	NPC472112
Remote Similarity	0.6697	NPC471944
Remote Similarity	0.6696	NPC475778
Remote Similarity	0.6696	NPC174788
Remote Similarity	0.6682	NPC113626
Remote Similarity	0.6681	NPC476114
Remote Similarity	0.6667	NPC117244
Remote Similarity	0.6667	NPC162730
Remote Similarity	0.6667	NPC280290
Remote Similarity	0.6667	NPC6982
Remote Similarity	0.6667	NPC473763
Remote Similarity	0.6652	NPC317373
Remote Similarity	0.6652	NPC250129
Remote Similarity	0.6652	NPC214428
Remote Similarity	0.6651	NPC46413
Remote Similarity	0.6651	NPC289299
Remote Similarity	0.6651	NPC57994
Remote Similarity	0.665	NPC281094
Remote Similarity	0.6637	NPC476115
Remote Similarity	0.6636	NPC239954
Remote Similarity	0.6636	NPC212213
Remote Similarity	0.6624	NPC475271
Remote Similarity	0.6623	NPC264176
Remote Similarity	0.6622	NPC300183
Remote Similarity	0.6621	NPC472116
Remote Similarity	0.662	NPC329858
Remote Similarity	0.6619	NPC293472
Remote Similarity	0.6619	NPC234987
Remote Similarity	0.6612	NPC469734
Remote Similarity	0.6608	NPC234999
Remote Similarity	0.6608	NPC475165
Remote Similarity	0.6607	NPC327592
Remote Similarity	0.6606	NPC32200
Remote Similarity	0.6606	NPC198673
Remote Similarity	0.6603	NPC469938
Remote Similarity	0.6596	NPC473449
Remote Similarity	0.6592	NPC474116
Remote Similarity	0.6588	NPC270009
Remote Similarity	0.6585	NPC271734
Remote Similarity	0.6581	NPC155444
Remote Similarity	0.658	NPC96131
Remote Similarity	0.6578	NPC313796
Remote Similarity	0.6578	NPC187456
Remote Similarity	0.6578	NPC313345
Remote Similarity	0.6578	NPC315638
Remote Similarity	0.6578	NPC314855
Remote Similarity	0.6575	NPC474121
Remote Similarity	0.6571	NPC84347
Remote Similarity	0.6567	NPC472099
Remote Similarity	0.6565	NPC97388
Remote Similarity	0.6565	NPC477979
Remote Similarity	0.6561	NPC168911
Remote Similarity	0.656	NPC472435
Remote Similarity	0.6557	NPC91179
Remote Similarity	0.6555	NPC161861
Remote Similarity	0.6555	NPC34508
Remote Similarity	0.6555	NPC472123
Remote Similarity	0.6552	NPC281049
Remote Similarity	0.655	NPC472098
Remote Similarity	0.6549	NPC314297
Remote Similarity	0.6549	NPC315545
Remote Similarity	0.6548	NPC472436
Remote Similarity	0.6542	NPC228835
Remote Similarity	0.6537	NPC152768
Remote Similarity	0.6537	NPC148183
Remote Similarity	0.6535	NPC126066
Remote Similarity	0.6535	NPC314834
Remote Similarity	0.6533	NPC314648
Remote Similarity	0.6525	NPC245756
Remote Similarity	0.6524	NPC189812
Remote Similarity	0.6524	NPC329688
Remote Similarity	0.6522	NPC221100
Remote Similarity	0.6522	NPC470509
Remote Similarity	0.6522	NPC234078
Remote Similarity	0.6522	NPC473547
Remote Similarity	0.6518	NPC123019
Remote Similarity	0.6518	NPC328318
Remote Similarity	0.6518	NPC328596
Remote Similarity	0.6516	NPC134657
Remote Similarity	0.6513	NPC311906
Remote Similarity	0.6511	NPC469312
Remote Similarity	0.6511	NPC41318
Remote Similarity	0.6509	NPC133261
Remote Similarity	0.6508	NPC476514
Remote Similarity	0.6505	NPC271797
Remote Similarity	0.6505	NPC478182
Remote Similarity	0.6505	NPC21174
Remote Similarity	0.6504	NPC472111
Remote Similarity	0.6502	NPC474183
Remote Similarity	0.6496	NPC61813
Remote Similarity	0.6494	NPC478157
Remote Similarity	0.6491	NPC478158
Remote Similarity	0.649	NPC317430
Remote Similarity	0.6488	NPC81229
Remote Similarity	0.6488	NPC255229
Remote Similarity	0.6486	NPC474916
Remote Similarity	0.6482	NPC478186
Remote Similarity	0.6481	NPC17273
Remote Similarity	0.6481	NPC135601
Remote Similarity	0.6481	NPC141612
Remote Similarity	0.648	NPC238499
Remote Similarity	0.6478	NPC235900
Remote Similarity	0.6476	NPC53344
Remote Similarity	0.6471	NPC186351
Remote Similarity	0.6471	NPC79356
Remote Similarity	0.6471	NPC102592
Remote Similarity	0.6468	NPC469501
Remote Similarity	0.6468	NPC2395
Remote Similarity	0.6468	NPC469470
Remote Similarity	0.6466	NPC469928
Remote Similarity	0.6466	NPC330009
Remote Similarity	0.6463	NPC475422
Remote Similarity	0.6458	NPC14288
Remote Similarity	0.6456	NPC21638
Remote Similarity	0.6453	NPC38736
Remote Similarity	0.6446	NPC94428
Remote Similarity	0.6446	NPC263937
Remote Similarity	0.6444	NPC191382
Remote Similarity	0.6444	NPC33949
Remote Similarity	0.6444	NPC56109
Remote Similarity	0.6443	NPC472843
Remote Similarity	0.6434	NPC470784
Remote Similarity	0.6432	NPC470440

Drug Structure

NPD7218 OpenBabel08211711362D 38 43 0 0 1 0 0 0 0 0999 V2000 2.2028 0.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0955 3.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 4.8987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -0.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 1.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4164 3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 1.2856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 2.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 3.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8449 4.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8849 -2.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6995 -2.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2049 2.6512 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5343 4.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6893 2.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6892 1.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8447 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 -1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6893 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 4.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 3.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -3.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 -0.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -1.3306 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6899 5.8980 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.9254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4238 1.8587 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 2.8472 -3.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -1.4755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5942 -1.1029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -3.1417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -0.1256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 32 1 0 0 0 0 8 32 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 10 25 2 0 0 0 0 11 23 2 0 0 0 0 11 24 1 0 0 0 0 12 26 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 20 1 0 0 0 0 14 33 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 27 2 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 26 34 2 0 0 0 0 26 37 1 0 0 0 0 27 31 1 0 0 0 0 28 33 1 0 0 0 0 28 35 2 0 0 0 0 29 4 1 1 0 0 0 29 36 1 0 0 0 0 36 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005543
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	216300
ChEBI
CAS Number

Drug Properties

Molecular Weight	521.21
ALogP	-0.5605
MLogP	3.77
XLogP	2.607
HDA	7
HBD	1
Rotatable Bonds	8
TPSA	82.97
RO5 Violation	0