NPASS drugs

Drug Information

Drug ID:	NPD7403
Drug Name:	TA-7906
Molecular Formula:	C30H25N5O4S
Canonical SMILES:	CCOc1cc2c(cc1OCC)cc(nc2c1ccnc(c1)n1nc(c2nccs2)c2c(c1=O)cccc2)CO
Standard InCHI:	InChI=1S/C30H25N5O4S/c1-3-38-24-14-19-13-20(17-36)33-27(23(19)16-25(24)39-4-2)18-9-10-31-26(15-18)35-30(37)22-8-6-5-7-21(22)28(34-35)29-32-11-12-40-29/h5-16,36H,3-4,17H2,1-2H3
Standard InCHIKey:	UDVSEYRBPXIDPV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7403

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	512
0.1-0.2	3209
0.2-0.3	9711
0.3-0.4	5796
0.4-0.5	9272
0.5-0.6	1990
0.6-0.7	398
0.7-0.8	2
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	0.7069	NPC478011
Intermediate Similarity	0.7045	NPC314176
Remote Similarity	0.6958	NPC236668
Remote Similarity	0.6952	NPC478012
Remote Similarity	0.6934	NPC208898
Remote Similarity	0.6932	NPC146976
Remote Similarity	0.6873	NPC253675
Remote Similarity	0.6844	NPC290689
Remote Similarity	0.6838	NPC478009
Remote Similarity	0.6828	NPC314056
Remote Similarity	0.6771	NPC129897
Remote Similarity	0.6758	NPC478013
Remote Similarity	0.6747	NPC315467
Remote Similarity	0.6729	NPC112206
Remote Similarity	0.6729	NPC202605
Remote Similarity	0.6724	NPC478010
Remote Similarity	0.6718	NPC4071
Remote Similarity	0.6718	NPC476582
Remote Similarity	0.6718	NPC476578
Remote Similarity	0.6702	NPC51854
Remote Similarity	0.6701	NPC318068
Remote Similarity	0.6691	NPC210434
Remote Similarity	0.669	NPC210296
Remote Similarity	0.6678	NPC132385
Remote Similarity	0.6667	NPC24019
Remote Similarity	0.6667	NPC313189
Remote Similarity	0.6667	NPC9729
Remote Similarity	0.6655	NPC22481
Remote Similarity	0.6654	NPC470020
Remote Similarity	0.6654	NPC16452
Remote Similarity	0.6654	NPC36229
Remote Similarity	0.6654	NPC476581
Remote Similarity	0.6643	NPC75179
Remote Similarity	0.662	NPC208522
Remote Similarity	0.6615	NPC195268
Remote Similarity	0.6615	NPC133140
Remote Similarity	0.6609	NPC303374
Remote Similarity	0.6607	NPC108342
Remote Similarity	0.6607	NPC295228
Remote Similarity	0.6606	NPC278525
Remote Similarity	0.6604	NPC296482
Remote Similarity	0.6604	NPC202768
Remote Similarity	0.6604	NPC53069
Remote Similarity	0.6598	NPC478006
Remote Similarity	0.6595	NPC96584
Remote Similarity	0.6595	NPC255800
Remote Similarity	0.6594	NPC157931
Remote Similarity	0.6585	NPC15406
Remote Similarity	0.6584	NPC189903
Remote Similarity	0.6584	NPC182907
Remote Similarity	0.6583	NPC201508
Remote Similarity	0.6581	NPC308906
Remote Similarity	0.6572	NPC99891
Remote Similarity	0.657	NPC246381
Remote Similarity	0.657	NPC476997
Remote Similarity	0.6562	NPC183537
Remote Similarity	0.6557	NPC54066
Remote Similarity	0.6551	NPC270515
Remote Similarity	0.6548	NPC477549
Remote Similarity	0.6547	NPC476996
Remote Similarity	0.6547	NPC476998
Remote Similarity	0.6541	NPC135549
Remote Similarity	0.654	NPC31930
Remote Similarity	0.6537	NPC41501
Remote Similarity	0.6536	NPC329631
Remote Similarity	0.6528	NPC472066
Remote Similarity	0.6528	NPC472067
Remote Similarity	0.6528	NPC472031
Remote Similarity	0.6516	NPC472068
Remote Similarity	0.6514	NPC119134
Remote Similarity	0.6512	NPC90875
Remote Similarity	0.6511	NPC471762
Remote Similarity	0.6511	NPC476994
Remote Similarity	0.6511	NPC315822
Remote Similarity	0.6505	NPC77878
Remote Similarity	0.6502	NPC166722
Remote Similarity	0.65	NPC233334
Remote Similarity	0.6498	NPC470018
Remote Similarity	0.6491	NPC39092
Remote Similarity	0.6486	NPC322482
Remote Similarity	0.6481	NPC171409
Remote Similarity	0.6481	NPC96405
Remote Similarity	0.6469	NPC188400
Remote Similarity	0.6466	NPC476995
Remote Similarity	0.6463	NPC41982
Remote Similarity	0.646	NPC314882
Remote Similarity	0.6455	NPC82548
Remote Similarity	0.6451	NPC258048
Remote Similarity	0.6449	NPC216612
Remote Similarity	0.6446	NPC124313
Remote Similarity	0.6441	NPC49547
Remote Similarity	0.6439	NPC477019
Remote Similarity	0.6439	NPC234197
Remote Similarity	0.6438	NPC472435
Remote Similarity	0.6436	NPC174049
Remote Similarity	0.6434	NPC207283
Remote Similarity	0.6434	NPC84164
Remote Similarity	0.6429	NPC74619
Remote Similarity	0.6424	NPC315499
Remote Similarity	0.6423	NPC473822
Remote Similarity	0.6423	NPC204446
Remote Similarity	0.6419	NPC328928
Remote Similarity	0.6416	NPC74575
Remote Similarity	0.6416	NPC257851
Remote Similarity	0.6408	NPC15801
Remote Similarity	0.6406	NPC476999
Remote Similarity	0.6401	NPC161801
Remote Similarity	0.6397	NPC266931
Remote Similarity	0.6397	NPC152620
Remote Similarity	0.6393	NPC66777
Remote Similarity	0.6392	NPC56271
Remote Similarity	0.6392	NPC67401
Remote Similarity	0.6389	NPC472434
Remote Similarity	0.638	NPC103687
Remote Similarity	0.638	NPC132631
Remote Similarity	0.6373	NPC470017
Remote Similarity	0.6373	NPC472436
Remote Similarity	0.637	NPC174758
Remote Similarity	0.6367	NPC58209
Remote Similarity	0.6361	NPC53534
Remote Similarity	0.636	NPC172222
Remote Similarity	0.6357	NPC134637
Remote Similarity	0.6354	NPC477806
Remote Similarity	0.6354	NPC477795
Remote Similarity	0.6354	NPC477796
Remote Similarity	0.6354	NPC477805
Remote Similarity	0.6351	NPC191489
Remote Similarity	0.6351	NPC285343
Remote Similarity	0.6347	NPC188420
Remote Similarity	0.6344	NPC473449
Remote Similarity	0.6343	NPC315411
Remote Similarity	0.6337	NPC271215
Remote Similarity	0.6337	NPC149471
Remote Similarity	0.6336	NPC137353
Remote Similarity	0.6331	NPC280272
Remote Similarity	0.6331	NPC118121
Remote Similarity	0.6321	NPC153467
Remote Similarity	0.631	NPC107123
Remote Similarity	0.6304	NPC173080
Remote Similarity	0.6303	NPC141053
Remote Similarity	0.6303	NPC470889
Remote Similarity	0.6303	NPC220852
Remote Similarity	0.6302	NPC315061
Remote Similarity	0.6301	NPC26543
Remote Similarity	0.63	NPC264176
Remote Similarity	0.63	NPC251160
Remote Similarity	0.6298	NPC160100
Remote Similarity	0.6296	NPC193238
Remote Similarity	0.6294	NPC470022
Remote Similarity	0.6291	NPC62995
Remote Similarity	0.629	NPC217176
Remote Similarity	0.6286	NPC116701
Remote Similarity	0.6285	NPC475844
Remote Similarity	0.6282	NPC213530
Remote Similarity	0.6282	NPC193267
Remote Similarity	0.6278	NPC287437
Remote Similarity	0.6276	NPC78609
Remote Similarity	0.6273	NPC287208
Remote Similarity	0.6272	NPC101350
Remote Similarity	0.6272	NPC122463
Remote Similarity	0.6272	NPC30540
Remote Similarity	0.6272	NPC474183
Remote Similarity	0.627	NPC9482
Remote Similarity	0.6267	NPC91868
Remote Similarity	0.6267	NPC315634
Remote Similarity	0.6267	NPC88923
Remote Similarity	0.6267	NPC100734
Remote Similarity	0.6267	NPC63971
Remote Similarity	0.6264	NPC242923
Remote Similarity	0.6263	NPC214980
Remote Similarity	0.6263	NPC72905
Remote Similarity	0.6255	NPC235076
Remote Similarity	0.625	NPC174672
Remote Similarity	0.625	NPC13603
Remote Similarity	0.6246	NPC227824
Remote Similarity	0.6245	NPC100079
Remote Similarity	0.6245	NPC475774
Remote Similarity	0.6245	NPC23614
Remote Similarity	0.6242	NPC89549
Remote Similarity	0.6241	NPC142385
Remote Similarity	0.6237	NPC235685
Remote Similarity	0.6232	NPC274982
Remote Similarity	0.6228	NPC125597
Remote Similarity	0.6224	NPC34770
Remote Similarity	0.6224	NPC39370
Remote Similarity	0.6224	NPC327769
Remote Similarity	0.6222	NPC264166
Remote Similarity	0.6222	NPC329708
Remote Similarity	0.6222	NPC257511
Remote Similarity	0.6222	NPC165349
Remote Similarity	0.6222	NPC118832
Remote Similarity	0.6222	NPC285558
Remote Similarity	0.6222	NPC47059
Remote Similarity	0.6222	NPC274291
Remote Similarity	0.622	NPC284141
Remote Similarity	0.6219	NPC194740
Remote Similarity	0.6216	NPC478045
Remote Similarity	0.6216	NPC475301
Remote Similarity	0.6216	NPC326930
Remote Similarity	0.6216	NPC53255

Drug Structure

NPD7403 OpenBabel08211712022D 41 46 0 0 0 0 0 0 0 0999 V2000 6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -2.5981 1.5000 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 2.5981 -1.5000 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 -3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 -1.7321 1.0000 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 4.3301 -0.5000 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 5.1962 -2.0000 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 3.4641 -0.0000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 3.4641 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 31 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 40 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 24 2 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 25 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 20 33 2 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 26 31 2 0 0 0 0 26 35 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 34 2 0 0 0 0 29 32 2 0 0 0 0 29 40 1 0 0 0 0 30 35 1 0 0 0 0 30 37 2 0 0 0 0 34 35 1 0 0 0 0 36 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015744
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	551.16
ALogP	-0.2013
MLogP	3.66
XLogP	5.662
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	138.27
RO5 Violation	1