NPASS drugs

Drug Information

Drug ID:	NPD6596
Drug Name:	Danusertib
Molecular Formula:	C26H30N6O3
Canonical SMILES:	CO[C@@H](C(=O)N1Cc2c(C1)[nH]nc2N=C(c1ccc(cc1)N1CCN(CC1)C)O)c1ccccc1
Standard InCHI:	InChI=1S/C26H30N6O3/c1-30-12-14-31(15-13-30)20-10-8-19(9-11-20)25(33)27-24-21-16-32(17-22(21)28-29-24)26(34)23(35-2)18-6-4-3-5-7-18/h3-11,23H,12-17H2,1-2H3,(H2,27,28,29,33)/t23-/m1/s1
Standard InCHIKey:	XKFTZKGMDDZMJI-HSZRJFAPSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6596

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	270
0.1-0.2	1832
0.2-0.3	10057
0.3-0.4	12102
0.4-0.5	3568
0.5-0.6	2573
0.6-0.7	488
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	0.6878	NPC184680
Remote Similarity	0.6849	NPC470784
Remote Similarity	0.6849	NPC470785
Remote Similarity	0.6784	NPC478157
Remote Similarity	0.6776	NPC14812
Remote Similarity	0.6769	NPC303658
Remote Similarity	0.6711	NPC478158
Remote Similarity	0.671	NPC272174
Remote Similarity	0.6681	NPC323752
Remote Similarity	0.6681	NPC474896
Remote Similarity	0.6681	NPC180504
Remote Similarity	0.6681	NPC323198
Remote Similarity	0.6653	NPC33949
Remote Similarity	0.6652	NPC305984
Remote Similarity	0.6652	NPC31097
Remote Similarity	0.6635	NPC91179
Remote Similarity	0.661	NPC157931
Remote Similarity	0.6598	NPC184225
Remote Similarity	0.6582	NPC194740
Remote Similarity	0.6582	NPC471762
Remote Similarity	0.658	NPC312645
Remote Similarity	0.6578	NPC277350
Remote Similarity	0.6568	NPC24370
Remote Similarity	0.6568	NPC319232
Remote Similarity	0.6565	NPC477979
Remote Similarity	0.6564	NPC162860
Remote Similarity	0.6555	NPC470729
Remote Similarity	0.6555	NPC477176
Remote Similarity	0.6555	NPC470730
Remote Similarity	0.6555	NPC477175
Remote Similarity	0.6549	NPC471155
Remote Similarity	0.654	NPC261251
Remote Similarity	0.654	NPC34580
Remote Similarity	0.654	NPC118559
Remote Similarity	0.654	NPC304307
Remote Similarity	0.654	NPC124920
Remote Similarity	0.6532	NPC192674
Remote Similarity	0.6527	NPC474877
Remote Similarity	0.6527	NPC475969
Remote Similarity	0.6527	NPC475859
Remote Similarity	0.6527	NPC477177
Remote Similarity	0.6522	NPC89508
Remote Similarity	0.6522	NPC54744
Remote Similarity	0.6522	NPC471080
Remote Similarity	0.6522	NPC469592
Remote Similarity	0.652	NPC270241
Remote Similarity	0.6513	NPC100547
Remote Similarity	0.6513	NPC66777
Remote Similarity	0.6511	NPC220851
Remote Similarity	0.6509	NPC471197
Remote Similarity	0.6504	NPC225400
Remote Similarity	0.6504	NPC471191
Remote Similarity	0.6502	NPC474183
Remote Similarity	0.65	NPC165743
Remote Similarity	0.6498	NPC214142
Remote Similarity	0.6493	NPC134586
Remote Similarity	0.6485	NPC322135
Remote Similarity	0.6485	NPC223409
Remote Similarity	0.6485	NPC95240
Remote Similarity	0.6481	NPC471198
Remote Similarity	0.6481	NPC248601
Remote Similarity	0.6481	NPC281049
Remote Similarity	0.6476	NPC54420
Remote Similarity	0.6476	NPC472538
Remote Similarity	0.6476	NPC470786
Remote Similarity	0.6473	NPC63279
Remote Similarity	0.6471	NPC186351
Remote Similarity	0.6471	NPC257851
Remote Similarity	0.6462	NPC211997
Remote Similarity	0.6458	NPC14288
Remote Similarity	0.6446	NPC297642
Remote Similarity	0.6444	NPC191382
Remote Similarity	0.6444	NPC56109
Remote Similarity	0.6432	NPC321592
Remote Similarity	0.6432	NPC54803
Remote Similarity	0.6432	NPC317373
Remote Similarity	0.6429	NPC214428
Remote Similarity	0.6422	NPC102338
Remote Similarity	0.6422	NPC63199
Remote Similarity	0.6422	NPC196251
Remote Similarity	0.6422	NPC175474
Remote Similarity	0.6422	NPC111602
Remote Similarity	0.6417	NPC326363
Remote Similarity	0.6416	NPC165599
Remote Similarity	0.641	NPC469594
Remote Similarity	0.6408	NPC475816
Remote Similarity	0.6407	NPC153980
Remote Similarity	0.6407	NPC6865
Remote Similarity	0.6405	NPC284888
Remote Similarity	0.6404	NPC243850
Remote Similarity	0.64	NPC471944
Remote Similarity	0.6396	NPC472193
Remote Similarity	0.6395	NPC469928
Remote Similarity	0.6395	NPC471192
Remote Similarity	0.6395	NPC330009
Remote Similarity	0.6391	NPC471304
Remote Similarity	0.6388	NPC327592
Remote Similarity	0.6386	NPC107836
Remote Similarity	0.6384	NPC241024
Remote Similarity	0.6379	NPC33064
Remote Similarity	0.6379	NPC245055
Remote Similarity	0.6376	NPC17059
Remote Similarity	0.6371	NPC155444
Remote Similarity	0.6368	NPC15384
Remote Similarity	0.6368	NPC244425
Remote Similarity	0.6364	NPC129909
Remote Similarity	0.6364	NPC72956
Remote Similarity	0.6359	NPC473189
Remote Similarity	0.6356	NPC195461
Remote Similarity	0.6356	NPC81654
Remote Similarity	0.6356	NPC79129
Remote Similarity	0.6356	NPC132642
Remote Similarity	0.6356	NPC49196
Remote Similarity	0.6356	NPC128115
Remote Similarity	0.6356	NPC249150
Remote Similarity	0.6356	NPC313985
Remote Similarity	0.6347	NPC213629
Remote Similarity	0.6344	NPC295548
Remote Similarity	0.634	NPC473310
Remote Similarity	0.6339	NPC168911
Remote Similarity	0.6339	NPC212213
Remote Similarity	0.6339	NPC239954
Remote Similarity	0.6339	NPC131887
Remote Similarity	0.6336	NPC118940
Remote Similarity	0.6336	NPC75634
Remote Similarity	0.6335	NPC55493
Remote Similarity	0.6333	NPC476491
Remote Similarity	0.6332	NPC270918
Remote Similarity	0.633	NPC160381
Remote Similarity	0.633	NPC478077
Remote Similarity	0.633	NPC94752
Remote Similarity	0.6327	NPC475506
Remote Similarity	0.6326	NPC469896
Remote Similarity	0.6325	NPC85702
Remote Similarity	0.6325	NPC36405
Remote Similarity	0.6324	NPC314882
Remote Similarity	0.6321	NPC161861
Remote Similarity	0.6318	NPC329858
Remote Similarity	0.6318	NPC474196
Remote Similarity	0.6318	NPC313884
Remote Similarity	0.6318	NPC98371
Remote Similarity	0.6318	NPC254798
Remote Similarity	0.6316	NPC132539
Remote Similarity	0.6316	NPC473376
Remote Similarity	0.6313	NPC470003
Remote Similarity	0.6311	NPC39370
Remote Similarity	0.6311	NPC325976
Remote Similarity	0.6301	NPC82472
Remote Similarity	0.63	NPC155143
Remote Similarity	0.6298	NPC472285
Remote Similarity	0.6298	NPC476231
Remote Similarity	0.6296	NPC474192
Remote Similarity	0.6296	NPC314394
Remote Similarity	0.6296	NPC475720
Remote Similarity	0.6296	NPC473186
Remote Similarity	0.6295	NPC227582
Remote Similarity	0.6295	NPC141454
Remote Similarity	0.6293	NPC320968
Remote Similarity	0.6291	NPC329688
Remote Similarity	0.6291	NPC189812
Remote Similarity	0.629	NPC243716
Remote Similarity	0.629	NPC473763
Remote Similarity	0.629	NPC117244
Remote Similarity	0.6287	NPC474195
Remote Similarity	0.6286	NPC477549
Remote Similarity	0.6283	NPC312870
Remote Similarity	0.6283	NPC294909
Remote Similarity	0.6283	NPC199851
Remote Similarity	0.6283	NPC128265
Remote Similarity	0.6283	NPC254240
Remote Similarity	0.6279	NPC219336
Remote Similarity	0.6278	NPC19692
Remote Similarity	0.6278	NPC289299
Remote Similarity	0.6278	NPC220151
Remote Similarity	0.6278	NPC57994
Remote Similarity	0.6277	NPC469589
Remote Similarity	0.6276	NPC229893
Remote Similarity	0.6274	NPC158129
Remote Similarity	0.6272	NPC476098
Remote Similarity	0.6271	NPC473041
Remote Similarity	0.6271	NPC96321
Remote Similarity	0.6271	NPC477714
Remote Similarity	0.627	NPC220852
Remote Similarity	0.6268	NPC476118
Remote Similarity	0.6267	NPC470205
Remote Similarity	0.6267	NPC50503
Remote Similarity	0.6266	NPC471193
Remote Similarity	0.6266	NPC475258
Remote Similarity	0.6266	NPC471194
Remote Similarity	0.6261	NPC244741
Remote Similarity	0.626	NPC28945
Remote Similarity	0.626	NPC285343
Remote Similarity	0.6256	NPC300183
Remote Similarity	0.6256	NPC317430
Remote Similarity	0.6256	NPC311858
Remote Similarity	0.6255	NPC148183
Remote Similarity	0.6255	NPC152768
Remote Similarity	0.6255	NPC322064
Remote Similarity	0.625	NPC472540
Remote Similarity	0.625	NPC309531

Drug Structure

NPD6596 OpenBabel08211710072D 37 41 0 0 1 0 0 0 0 0999 V2000 4.1842 -5.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2302 5.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3617 2.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 3.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 2.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6572 3.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7745 -2.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 -1.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -3.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0526 -1.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 -3.7618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -5.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6707 -3.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -4.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 2.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 2.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 1.1498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7415 1.2543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9346 4.1337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4609 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0211 3.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -0.2351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1483 0.3408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 -0.3283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3751 -4.7563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 -3.5807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 2.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -1.6363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 4.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 5.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 0.1329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -2.6309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 23 1 0 0 0 0 19 25 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 1 0 0 0 23 35 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 25 27 2 3 0 0 0 25 33 1 0 0 0 0 26 32 1 0 0 0 0 26 34 2 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 33 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001078
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11442891
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.24
ALogP	-1.1474
MLogP	3.33
XLogP	3.674
HDA	9
HBD	2
Rotatable Bonds	10
TPSA	97.29
RO5 Violation	0