NPASS drugs

Drug Information

Drug ID:	NPD6787
Drug Name:	Talmapimod
Molecular Formula:	C27H30ClFN4O3
Canonical SMILES:	Fc1ccc(cc1)CN1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C
Standard InCHI:	InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
Standard InCHIKey:	ZMELOYOKMZBMRB-DLBZAZTESA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6787

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	537
0.1-0.2	4372
0.2-0.3	13248
0.3-0.4	8968
0.4-0.5	1474
0.5-0.6	1587
0.6-0.7	634
0.7-0.8	70
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	0.7826	NPC317701
Intermediate Similarity	0.7778	NPC477003
Intermediate Similarity	0.7723	NPC476460
Intermediate Similarity	0.7692	NPC469529
Intermediate Similarity	0.765	NPC133003
Intermediate Similarity	0.7617	NPC114637
Intermediate Similarity	0.7586	NPC324091
Intermediate Similarity	0.7487	NPC70949
Intermediate Similarity	0.7452	NPC134657
Intermediate Similarity	0.745	NPC73994
Intermediate Similarity	0.7436	NPC56233
Intermediate Similarity	0.7413	NPC191415
Intermediate Similarity	0.7391	NPC326422
Intermediate Similarity	0.735	NPC157583
Intermediate Similarity	0.735	NPC284775
Intermediate Similarity	0.7333	NPC478182
Intermediate Similarity	0.7308	NPC304203
Intermediate Similarity	0.7299	NPC81535
Intermediate Similarity	0.7299	NPC477004
Intermediate Similarity	0.7282	NPC478185
Intermediate Similarity	0.7264	NPC83774
Intermediate Similarity	0.7245	NPC265100
Intermediate Similarity	0.7238	NPC472116
Intermediate Similarity	0.7238	NPC128244
Intermediate Similarity	0.722	NPC99939
Intermediate Similarity	0.722	NPC308931
Intermediate Similarity	0.7214	NPC151635
Intermediate Similarity	0.7206	NPC470205
Intermediate Similarity	0.7204	NPC167710
Intermediate Similarity	0.7194	NPC194881
Intermediate Similarity	0.7194	NPC242116
Intermediate Similarity	0.7192	NPC61011
Intermediate Similarity	0.7184	NPC17273
Intermediate Similarity	0.7184	NPC141612
Intermediate Similarity	0.7184	NPC135601
Intermediate Similarity	0.7179	NPC293487
Intermediate Similarity	0.7178	NPC237188
Intermediate Similarity	0.7156	NPC102592
Intermediate Similarity	0.7156	NPC79356
Intermediate Similarity	0.715	NPC281094
Intermediate Similarity	0.7129	NPC473763
Intermediate Similarity	0.7129	NPC117244
Intermediate Similarity	0.7122	NPC102755
Intermediate Similarity	0.7115	NPC255909
Intermediate Similarity	0.7114	NPC161861
Intermediate Similarity	0.7098	NPC470679
Intermediate Similarity	0.7098	NPC217021
Intermediate Similarity	0.7095	NPC216550
Intermediate Similarity	0.7089	NPC474916
Intermediate Similarity	0.7087	NPC46895
Intermediate Similarity	0.7087	NPC21429
Intermediate Similarity	0.7085	NPC478183
Intermediate Similarity	0.7071	NPC478184
Intermediate Similarity	0.7059	NPC471193
Intermediate Similarity	0.7059	NPC153980
Intermediate Similarity	0.7059	NPC6865
Intermediate Similarity	0.7059	NPC11126
Intermediate Similarity	0.7059	NPC471194
Intermediate Similarity	0.7059	NPC248462
Intermediate Similarity	0.7035	NPC115232
Intermediate Similarity	0.703	NPC252572
Intermediate Similarity	0.7019	NPC94752
Intermediate Similarity	0.7015	NPC32534
Intermediate Similarity	0.7015	NPC471943
Intermediate Similarity	0.7014	NPC72956
Intermediate Similarity	0.701	NPC472260
Intermediate Similarity	0.701	NPC70406
Intermediate Similarity	0.7005	NPC80681
Intermediate Similarity	0.7005	NPC477591
Intermediate Similarity	0.7005	NPC228835
Remote Similarity	0.6985	NPC271797
Remote Similarity	0.6985	NPC21174
Remote Similarity	0.6977	NPC237414
Remote Similarity	0.6976	NPC12649
Remote Similarity	0.6974	NPC251391
Remote Similarity	0.6959	NPC313889
Remote Similarity	0.6954	NPC477887
Remote Similarity	0.6952	NPC473666
Remote Similarity	0.6952	NPC103119
Remote Similarity	0.6939	NPC229055
Remote Similarity	0.6931	NPC91895
Remote Similarity	0.6912	NPC471944
Remote Similarity	0.6908	NPC470677
Remote Similarity	0.6904	NPC476464
Remote Similarity	0.6889	NPC471192
Remote Similarity	0.6881	NPC57398
Remote Similarity	0.6872	NPC473878
Remote Similarity	0.6866	NPC42372
Remote Similarity	0.6866	NPC121327
Remote Similarity	0.686	NPC24864
Remote Similarity	0.6854	NPC47190
Remote Similarity	0.6847	NPC65080
Remote Similarity	0.6847	NPC116961
Remote Similarity	0.6845	NPC234987
Remote Similarity	0.6842	NPC258480
Remote Similarity	0.6842	NPC467063
Remote Similarity	0.6842	NPC32002
Remote Similarity	0.6842	NPC315348
Remote Similarity	0.6829	NPC293216
Remote Similarity	0.6829	NPC469938
Remote Similarity	0.6825	NPC251722
Remote Similarity	0.6825	NPC17059
Remote Similarity	0.6825	NPC314102
Remote Similarity	0.6821	NPC123906
Remote Similarity	0.6818	NPC88115
Remote Similarity	0.6814	NPC322064
Remote Similarity	0.6804	NPC143977
Remote Similarity	0.6804	NPC106757
Remote Similarity	0.68	NPC470680
Remote Similarity	0.68	NPC100104
Remote Similarity	0.6794	NPC159125
Remote Similarity	0.6786	NPC40070
Remote Similarity	0.6782	NPC233380
Remote Similarity	0.6779	NPC15840
Remote Similarity	0.6777	NPC478077
Remote Similarity	0.6776	NPC272458
Remote Similarity	0.6774	NPC34837
Remote Similarity	0.6769	NPC105811
Remote Similarity	0.6763	NPC64436
Remote Similarity	0.6756	NPC470702
Remote Similarity	0.6756	NPC473218
Remote Similarity	0.6753	NPC229893
Remote Similarity	0.6753	NPC467188
Remote Similarity	0.6753	NPC476817
Remote Similarity	0.6746	NPC113626
Remote Similarity	0.6743	NPC268744
Remote Similarity	0.6743	NPC475914
Remote Similarity	0.6743	NPC201266
Remote Similarity	0.6743	NPC153123
Remote Similarity	0.6743	NPC220797
Remote Similarity	0.6743	NPC474318
Remote Similarity	0.6737	NPC65408
Remote Similarity	0.6728	NPC227582
Remote Similarity	0.6727	NPC328318
Remote Similarity	0.6727	NPC328596
Remote Similarity	0.6726	NPC116555
Remote Similarity	0.6726	NPC470703
Remote Similarity	0.6718	NPC478186
Remote Similarity	0.6714	NPC117027
Remote Similarity	0.6714	NPC143533
Remote Similarity	0.6712	NPC166209
Remote Similarity	0.6712	NPC13456
Remote Similarity	0.6712	NPC77241
Remote Similarity	0.6712	NPC269203
Remote Similarity	0.6711	NPC27041
Remote Similarity	0.67	NPC76982
Remote Similarity	0.6699	NPC16659
Remote Similarity	0.6699	NPC477042
Remote Similarity	0.6699	NPC88110
Remote Similarity	0.6698	NPC471386
Remote Similarity	0.6698	NPC66210
Remote Similarity	0.6696	NPC323969
Remote Similarity	0.6682	NPC472293
Remote Similarity	0.6681	NPC281049
Remote Similarity	0.6667	NPC74413
Remote Similarity	0.6667	NPC474492
Remote Similarity	0.6667	NPC81802
Remote Similarity	0.6667	NPC472210
Remote Similarity	0.6667	NPC327592
Remote Similarity	0.6667	NPC269886
Remote Similarity	0.6667	NPC247735
Remote Similarity	0.6667	NPC472295
Remote Similarity	0.6667	NPC472259
Remote Similarity	0.6651	NPC282103
Remote Similarity	0.6651	NPC265710
Remote Similarity	0.665	NPC102664
Remote Similarity	0.6637	NPC317373
Remote Similarity	0.6637	NPC238457
Remote Similarity	0.6636	NPC294693
Remote Similarity	0.6636	NPC252338
Remote Similarity	0.6632	NPC238499
Remote Similarity	0.6622	NPC162860
Remote Similarity	0.6622	NPC478158
Remote Similarity	0.662	NPC472292
Remote Similarity	0.662	NPC314058
Remote Similarity	0.662	NPC316018
Remote Similarity	0.6619	NPC91179
Remote Similarity	0.6607	NPC54420
Remote Similarity	0.6605	NPC154339
Remote Similarity	0.6604	NPC472119
Remote Similarity	0.6603	NPC14113
Remote Similarity	0.6603	NPC473380
Remote Similarity	0.6603	NPC145885
Remote Similarity	0.6603	NPC240088
Remote Similarity	0.6603	NPC84827
Remote Similarity	0.6601	NPC214106
Remote Similarity	0.66	NPC209362
Remote Similarity	0.6599	NPC100726
Remote Similarity	0.6594	NPC470732
Remote Similarity	0.6594	NPC470731
Remote Similarity	0.6591	NPC472297
Remote Similarity	0.6591	NPC472296
Remote Similarity	0.659	NPC267343
Remote Similarity	0.6589	NPC472323
Remote Similarity	0.6582	NPC470440
Remote Similarity	0.6582	NPC315062
Remote Similarity	0.6578	NPC266249
Remote Similarity	0.6577	NPC260900
Remote Similarity	0.6573	NPC472107
Remote Similarity	0.6573	NPC79062

Drug Structure

NPD6787 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 -6.8053 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1141 -1.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -3.6622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -1.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6713 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 -2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 0.1691 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 -5.9393 1.6691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2072 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8053 -0.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -2.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -2.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 3.1691 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -3.8309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -2.7111 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 -5.9393 0.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 3.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 -3.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 18 2 0 0 0 0 7 9 2 0 0 0 0 7 18 1 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 23 1 0 0 0 0 11 24 2 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 1 1 1 0 0 0 16 32 1 0 0 0 0 17 2 1 6 0 0 0 17 33 1 0 0 0 0 19 29 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 27 1 0 0 0 0 25 34 2 0 0 0 0 26 33 1 0 0 0 0 26 35 2 0 0 0 0 27 30 1 0 0 0 0 27 36 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	512.20
ALogP	0.0605
MLogP	3.44
XLogP	3.363
HDA	7
HBD	0
Rotatable Bonds	14
TPSA	65.86
RO5 Violation	0