NPASS drugs

Drug Information

Drug ID:	NPD7724
Drug Name:	Gedatolisib
Molecular Formula:	C32H41N9O4
Canonical SMILES:	O=C(Nc1ccc(cc1)c1nc(nc(n1)N1CCOCC1)N1CCOCC1)Nc1ccc(cc1)C(=O)N1CCC(CC1)N(C)C
Standard InCHI:	InChI=1S/C32H41N9O4/c1-38(2)27-11-13-39(14-12-27)29(42)24-5-9-26(10-6-24)34-32(43)33-25-7-3-23(4-8-25)28-35-30(40-15-19-44-20-16-40)37-31(36-28)41-17-21-45-22-18-41/h3-10,27H,11-22H2,1-2H3,(H2,33,34,43)
Standard InCHIKey:	DWZAEMINVBZMHQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7724

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	368
0.1-0.2	3342
0.2-0.3	12252
0.3-0.4	10840
0.4-0.5	2047
0.5-0.6	1866
0.6-0.7	172
0.7-0.8	3
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	0.7114	NPC141612
Intermediate Similarity	0.7114	NPC135601
Intermediate Similarity	0.7114	NPC17273
Remote Similarity	0.6931	NPC21429
Remote Similarity	0.6895	NPC147983
Remote Similarity	0.6895	NPC177996
Remote Similarity	0.6759	NPC243850
Remote Similarity	0.6732	NPC133003
Remote Similarity	0.6667	NPC117032
Remote Similarity	0.6637	NPC327095
Remote Similarity	0.6637	NPC312942
Remote Similarity	0.6578	NPC2823
Remote Similarity	0.656	NPC471191
Remote Similarity	0.6553	NPC470205
Remote Similarity	0.6542	NPC34837
Remote Similarity	0.6537	NPC88110
Remote Similarity	0.6535	NPC476817
Remote Similarity	0.6535	NPC161861
Remote Similarity	0.6532	NPC153980
Remote Similarity	0.6532	NPC6865
Remote Similarity	0.652	NPC14849
Remote Similarity	0.6518	NPC471192
Remote Similarity	0.6515	NPC194881
Remote Similarity	0.6494	NPC297862
Remote Similarity	0.6488	NPC147298
Remote Similarity	0.6488	NPC131450
Remote Similarity	0.6488	NPC182057
Remote Similarity	0.6486	NPC72956
Remote Similarity	0.6463	NPC40455
Remote Similarity	0.6445	NPC324091
Remote Similarity	0.6422	NPC248862
Remote Similarity	0.6422	NPC328611
Remote Similarity	0.6384	NPC471193
Remote Similarity	0.6384	NPC471194
Remote Similarity	0.6372	NPC245916
Remote Similarity	0.6372	NPC472116
Remote Similarity	0.6364	NPC285923
Remote Similarity	0.6364	NPC19170
Remote Similarity	0.6333	NPC476341
Remote Similarity	0.6318	NPC271797
Remote Similarity	0.6318	NPC21174
Remote Similarity	0.6316	NPC143533
Remote Similarity	0.6308	NPC472113
Remote Similarity	0.6308	NPC471386
Remote Similarity	0.63	NPC470731
Remote Similarity	0.6291	NPC472112
Remote Similarity	0.6281	NPC76982
Remote Similarity	0.6278	NPC116555
Remote Similarity	0.6277	NPC253987
Remote Similarity	0.6255	NPC116622
Remote Similarity	0.6245	NPC281049
Remote Similarity	0.6244	NPC196251
Remote Similarity	0.6244	NPC63199
Remote Similarity	0.6244	NPC111602
Remote Similarity	0.6244	NPC102338
Remote Similarity	0.6239	NPC257851
Remote Similarity	0.6234	NPC474896
Remote Similarity	0.6231	NPC84317
Remote Similarity	0.6226	NPC478077
Remote Similarity	0.6223	NPC300299
Remote Similarity	0.6221	NPC79356
Remote Similarity	0.6221	NPC102592
Remote Similarity	0.6212	NPC295021
Remote Similarity	0.6211	NPC83214
Remote Similarity	0.6211	NPC54744
Remote Similarity	0.6209	NPC477003
Remote Similarity	0.6207	NPC31097
Remote Similarity	0.6201	NPC267811
Remote Similarity	0.6201	NPC238945
Remote Similarity	0.6195	NPC471943
Remote Similarity	0.6186	NPC69843
Remote Similarity	0.6184	NPC317054
Remote Similarity	0.6184	NPC477979
Remote Similarity	0.618	NPC64216
Remote Similarity	0.6178	NPC478158
Remote Similarity	0.6171	NPC317701
Remote Similarity	0.6169	NPC154478
Remote Similarity	0.6168	NPC473666
Remote Similarity	0.6161	NPC477065
Remote Similarity	0.615	NPC66210
Remote Similarity	0.6143	NPC91179
Remote Similarity	0.6142	NPC473329
Remote Similarity	0.6136	NPC106118
Remote Similarity	0.6135	NPC242269
Remote Similarity	0.6132	NPC258480
Remote Similarity	0.613	NPC471197
Remote Similarity	0.6124	NPC28848
Remote Similarity	0.6124	NPC157583
Remote Similarity	0.6124	NPC14325
Remote Similarity	0.6121	NPC272174
Remote Similarity	0.6117	NPC474897
Remote Similarity	0.6114	NPC478157
Remote Similarity	0.6111	NPC476460
Remote Similarity	0.6104	NPC174788
Remote Similarity	0.6104	NPC471198
Remote Similarity	0.6103	NPC308931
Remote Similarity	0.6103	NPC472107
Remote Similarity	0.6103	NPC99939
Remote Similarity	0.6103	NPC79062
Remote Similarity	0.6102	NPC157931
Remote Similarity	0.6102	NPC186351
Remote Similarity	0.6093	NPC175474
Remote Similarity	0.6091	NPC52557
Remote Similarity	0.6089	NPC54420
Remote Similarity	0.6089	NPC221786
Remote Similarity	0.6089	NPC471155
Remote Similarity	0.6089	NPC474880
Remote Similarity	0.6087	NPC470732
Remote Similarity	0.6083	NPC158055
Remote Similarity	0.6083	NPC272458
Remote Similarity	0.6083	NPC216550
Remote Similarity	0.6078	NPC138293
Remote Similarity	0.6078	NPC48317
Remote Similarity	0.6078	NPC113056
Remote Similarity	0.6077	NPC151635
Remote Similarity	0.6076	NPC471762
Remote Similarity	0.6076	NPC66777
Remote Similarity	0.6071	NPC473376
Remote Similarity	0.6067	NPC477516
Remote Similarity	0.6066	NPC469896
Remote Similarity	0.6066	NPC16659
Remote Similarity	0.6065	NPC329858
Remote Similarity	0.6065	NPC128582
Remote Similarity	0.6062	NPC71238
Remote Similarity	0.6062	NPC270241
Remote Similarity	0.6059	NPC229173
Remote Similarity	0.6058	NPC252572
Remote Similarity	0.6055	NPC81802
Remote Similarity	0.6055	NPC269886
Remote Similarity	0.6055	NPC247735
Remote Similarity	0.6055	NPC472295
Remote Similarity	0.6055	NPC472210
Remote Similarity	0.6048	NPC234987
Remote Similarity	0.6048	NPC237188
Remote Similarity	0.6044	NPC472064
Remote Similarity	0.6044	NPC225400
Remote Similarity	0.6042	NPC469560
Remote Similarity	0.6036	NPC199851
Remote Similarity	0.6036	NPC128265
Remote Similarity	0.6036	NPC312870
Remote Similarity	0.6036	NPC294909
Remote Similarity	0.6036	NPC254240
Remote Similarity	0.6035	NPC162860
Remote Similarity	0.6027	NPC19692
Remote Similarity	0.6027	NPC220151
Remote Similarity	0.6027	NPC289299
Remote Similarity	0.6027	NPC57994
Remote Similarity	0.6026	NPC318299
Remote Similarity	0.6025	NPC475969
Remote Similarity	0.6025	NPC475859
Remote Similarity	0.6024	NPC316110
Remote Similarity	0.6024	NPC313587
Remote Similarity	0.6024	NPC14812
Remote Similarity	0.6024	NPC315893
Remote Similarity	0.602	NPC476219
Remote Similarity	0.6019	NPC114637
Remote Similarity	0.6019	NPC11126
Remote Similarity	0.6019	NPC103119
Remote Similarity	0.6019	NPC265710
Remote Similarity	0.6018	NPC472538
Remote Similarity	0.6018	NPC470786
Remote Similarity	0.601	NPC201634
Remote Similarity	0.601	NPC114209
Remote Similarity	0.6009	NPC159125
Remote Similarity	0.6	NPC472291
Remote Similarity	0.6	NPC317752
Remote Similarity	0.6	NPC472293
Remote Similarity	0.6	NPC472539
Remote Similarity	0.6	NPC472540
Remote Similarity	0.6	NPC470787
Remote Similarity	0.6	NPC89987
Remote Similarity	0.6	NPC128244
Remote Similarity	0.6	NPC311858
Remote Similarity	0.6	NPC220851
Remote Similarity	0.6	NPC94752
Remote Similarity	0.5991	NPC314281
Remote Similarity	0.5991	NPC285192
Remote Similarity	0.5991	NPC472297
Remote Similarity	0.5991	NPC40530
Remote Similarity	0.5991	NPC472296
Remote Similarity	0.599	NPC470440
Remote Similarity	0.5984	NPC472846
Remote Similarity	0.5983	NPC470730
Remote Similarity	0.5983	NPC54981
Remote Similarity	0.5983	NPC477175
Remote Similarity	0.5983	NPC320968
Remote Similarity	0.5982	NPC162730
Remote Similarity	0.5981	NPC472119
Remote Similarity	0.5981	NPC467063
Remote Similarity	0.5981	NPC228835
Remote Similarity	0.5973	NPC471199
Remote Similarity	0.5973	NPC472065
Remote Similarity	0.5973	NPC472541
Remote Similarity	0.5973	NPC277350
Remote Similarity	0.5973	NPC472542
Remote Similarity	0.5966	NPC248601
Remote Similarity	0.5966	NPC476491
Remote Similarity	0.5965	NPC472070
Remote Similarity	0.5964	NPC313985
Remote Similarity	0.5964	NPC195461

Drug Structure

NPD7724 OpenBabel08211712032D 47 52 0 0 0 0 0 0 0 0999 V2000 13.8564 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -5.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -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 12.1244 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -4.0000 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 -0.0000 2.0000 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 -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 -0.0000 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 -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 8.6603 -3.0000 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 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -4.0000 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 9.5263 -2.5000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 N 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 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 7 1 0 0 0 0 3 23 2 0 0 0 0 4 8 2 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 24 2 0 0 0 0 6 10 2 0 0 0 0 6 24 1 0 0 0 0 7 25 2 0 0 0 0 8 25 1 0 0 0 0 9 26 2 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 39 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 19 44 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 38 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 39 1 0 0 0 0 29 42 2 0 0 0 0 30 35 1 0 0 0 0 30 37 2 0 0 0 0 30 40 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 43 2 0 0 0 0 33 46 1 0 0 0 0 34 47 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002404
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44516953
ChEBI
CAS Number

Drug Properties

Molecular Weight	615.33
ALogP	-1.8369
MLogP	3.55
XLogP	2.558
HDA	13
HBD	2
Rotatable Bonds	12
TPSA	128.29
RO5 Violation	1