NPASS drugs

Drug Information

Drug ID:	NPD7260
Drug Name:	Sonolisib
Molecular Formula:	C29H35NO8
Canonical SMILES:	COC[C@H]1OC(=O)/C(=C/N(CC=C)CC=C)/C2=C(C(=O)C3=C([C@@]12C)[C@H](OC(=O)C)C[C@]1([C@H]3CCC1=O)C)O
Standard InCHI:	InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1
Standard InCHIKey:	QIUASFSNWYMDFS-NILGECQDSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7260

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	88
0.1-0.2	539
0.2-0.3	1985
0.3-0.4	5419
0.4-0.5	12201
0.5-0.6	6925
0.6-0.7	3540
0.7-0.8	193
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	0.7638	NPC469496
Intermediate Similarity	0.7638	NPC469454
Intermediate Similarity	0.7638	NPC469463
Intermediate Similarity	0.7619	NPC179798
Intermediate Similarity	0.7619	NPC304180
Intermediate Similarity	0.7519	NPC190286
Intermediate Similarity	0.75	NPC56448
Intermediate Similarity	0.75	NPC471204
Intermediate Similarity	0.7481	NPC5292
Intermediate Similarity	0.7481	NPC270850
Intermediate Similarity	0.7481	NPC305260
Intermediate Similarity	0.7462	NPC23046
Intermediate Similarity	0.7462	NPC472927
Intermediate Similarity	0.7445	NPC213634
Intermediate Similarity	0.7442	NPC474181
Intermediate Similarity	0.744	NPC133422
Intermediate Similarity	0.7422	NPC221144
Intermediate Similarity	0.7422	NPC236217
Intermediate Similarity	0.7422	NPC264634
Intermediate Similarity	0.7405	NPC153440
Intermediate Similarity	0.7402	NPC206595
Intermediate Similarity	0.7402	NPC5103
Intermediate Similarity	0.7402	NPC473627
Intermediate Similarity	0.7388	NPC120724
Intermediate Similarity	0.7385	NPC176840
Intermediate Similarity	0.7368	NPC472000
Intermediate Similarity	0.7368	NPC471999
Intermediate Similarity	0.7368	NPC310511
Intermediate Similarity	0.7348	NPC475775
Intermediate Similarity	0.7348	NPC476529
Intermediate Similarity	0.7348	NPC472933
Intermediate Similarity	0.7344	NPC472928
Intermediate Similarity	0.7333	NPC24651
Intermediate Similarity	0.7323	NPC77947
Intermediate Similarity	0.7323	NPC286174
Intermediate Similarity	0.7293	NPC474585
Intermediate Similarity	0.7293	NPC107338
Intermediate Similarity	0.7293	NPC79579
Intermediate Similarity	0.7293	NPC109607
Intermediate Similarity	0.7287	NPC147180
Intermediate Similarity	0.7279	NPC181999
Intermediate Similarity	0.7266	NPC210005
Intermediate Similarity	0.7266	NPC37116
Intermediate Similarity	0.7266	NPC471855
Intermediate Similarity	0.7266	NPC286880
Intermediate Similarity	0.7266	NPC129689
Intermediate Similarity	0.7259	NPC18945
Intermediate Similarity	0.7259	NPC91693
Intermediate Similarity	0.7259	NPC105926
Intermediate Similarity	0.7259	NPC265557
Intermediate Similarity	0.7258	NPC475320
Intermediate Similarity	0.7258	NPC235369
Intermediate Similarity	0.7252	NPC148458
Intermediate Similarity	0.7246	NPC221414
Intermediate Similarity	0.7244	NPC295244
Intermediate Similarity	0.7244	NPC476479
Intermediate Similarity	0.7239	NPC46570
Intermediate Similarity	0.7239	NPC472001
Intermediate Similarity	0.7231	NPC101400
Intermediate Similarity	0.7231	NPC101965
Intermediate Similarity	0.7231	NPC472926
Intermediate Similarity	0.7222	NPC477125
Intermediate Similarity	0.7222	NPC469607
Intermediate Similarity	0.7218	NPC241050
Intermediate Similarity	0.7209	NPC188738
Intermediate Similarity	0.7209	NPC115303
Intermediate Similarity	0.7206	NPC476729
Intermediate Similarity	0.7197	NPC472934
Intermediate Similarity	0.7197	NPC475642
Intermediate Similarity	0.7197	NPC239273
Intermediate Similarity	0.7188	NPC250018
Intermediate Similarity	0.7188	NPC304495
Intermediate Similarity	0.7185	NPC312833
Intermediate Similarity	0.7185	NPC107493
Intermediate Similarity	0.7177	NPC146822
Intermediate Similarity	0.7176	NPC265290
Intermediate Similarity	0.7176	NPC473898
Intermediate Similarity	0.7176	NPC305044
Intermediate Similarity	0.7174	NPC245094
Intermediate Similarity	0.7165	NPC475294
Intermediate Similarity	0.7164	NPC476962
Intermediate Similarity	0.7164	NPC109973
Intermediate Similarity	0.7154	NPC313921
Intermediate Similarity	0.7154	NPC170487
Intermediate Similarity	0.7154	NPC475524
Intermediate Similarity	0.7154	NPC100267
Intermediate Similarity	0.7154	NPC98038
Intermediate Similarity	0.7153	NPC473635
Intermediate Similarity	0.7153	NPC63186
Intermediate Similarity	0.7143	NPC475913
Intermediate Similarity	0.7143	NPC9714
Intermediate Similarity	0.7143	NPC257457
Intermediate Similarity	0.7143	NPC473617
Intermediate Similarity	0.7143	NPC473828
Intermediate Similarity	0.7143	NPC311554
Intermediate Similarity	0.7132	NPC473036
Intermediate Similarity	0.7132	NPC469789
Intermediate Similarity	0.7132	NPC67251
Intermediate Similarity	0.7132	NPC272898
Intermediate Similarity	0.7122	NPC471407
Intermediate Similarity	0.7121	NPC476963
Intermediate Similarity	0.7121	NPC270478
Intermediate Similarity	0.7121	NPC270958
Intermediate Similarity	0.7121	NPC478216
Intermediate Similarity	0.712	NPC80781
Intermediate Similarity	0.7111	NPC156379
Intermediate Similarity	0.7111	NPC475383
Intermediate Similarity	0.7111	NPC202051
Intermediate Similarity	0.7109	NPC275539
Intermediate Similarity	0.7109	NPC189075
Intermediate Similarity	0.7101	NPC152091
Intermediate Similarity	0.7101	NPC476008
Intermediate Similarity	0.7101	NPC473265
Intermediate Similarity	0.7101	NPC470882
Intermediate Similarity	0.7101	NPC287423
Intermediate Similarity	0.7099	NPC25909
Intermediate Similarity	0.7099	NPC474271
Intermediate Similarity	0.7099	NPC472929
Intermediate Similarity	0.7097	NPC241221
Intermediate Similarity	0.7097	NPC287833
Intermediate Similarity	0.7097	NPC476933
Intermediate Similarity	0.7092	NPC469674
Intermediate Similarity	0.7092	NPC168879
Intermediate Similarity	0.709	NPC475834
Intermediate Similarity	0.709	NPC474179
Intermediate Similarity	0.709	NPC475041
Intermediate Similarity	0.7087	NPC96377
Intermediate Similarity	0.7087	NPC51452
Intermediate Similarity	0.708	NPC470922
Intermediate Similarity	0.7077	NPC118860
Intermediate Similarity	0.7077	NPC21713
Intermediate Similarity	0.7077	NPC231589
Intermediate Similarity	0.7077	NPC214797
Intermediate Similarity	0.7077	NPC475608
Intermediate Similarity	0.7068	NPC284068
Intermediate Similarity	0.7068	NPC473968
Intermediate Similarity	0.7068	NPC476959
Intermediate Similarity	0.7068	NPC473590
Intermediate Similarity	0.7063	NPC251017
Intermediate Similarity	0.7063	NPC275583
Intermediate Similarity	0.7063	NPC475321
Intermediate Similarity	0.7059	NPC23786
Intermediate Similarity	0.7059	NPC170538
Intermediate Similarity	0.7059	NPC269642
Intermediate Similarity	0.7059	NPC470265
Intermediate Similarity	0.7054	NPC228477
Intermediate Similarity	0.7054	NPC218602
Intermediate Similarity	0.7054	NPC137911
Intermediate Similarity	0.7054	NPC241927
Intermediate Similarity	0.7054	NPC258543
Intermediate Similarity	0.705	NPC476859
Intermediate Similarity	0.705	NPC473620
Intermediate Similarity	0.7049	NPC295347
Intermediate Similarity	0.7045	NPC470953
Intermediate Similarity	0.7045	NPC178289
Intermediate Similarity	0.7045	NPC473798
Intermediate Similarity	0.704	NPC476246
Intermediate Similarity	0.704	NPC476213
Intermediate Similarity	0.704	NPC477871
Intermediate Similarity	0.704	NPC477870
Intermediate Similarity	0.7037	NPC476961
Intermediate Similarity	0.7037	NPC48692
Intermediate Similarity	0.7034	NPC471672
Intermediate Similarity	0.7031	NPC472925
Intermediate Similarity	0.7031	NPC144854
Intermediate Similarity	0.7031	NPC110496
Intermediate Similarity	0.7031	NPC470192
Intermediate Similarity	0.7031	NPC3316
Intermediate Similarity	0.7029	NPC293112
Intermediate Similarity	0.7029	NPC477745
Intermediate Similarity	0.7023	NPC476801
Intermediate Similarity	0.7023	NPC71348
Intermediate Similarity	0.7023	NPC66108
Intermediate Similarity	0.7023	NPC269530
Intermediate Similarity	0.7021	NPC155529
Intermediate Similarity	0.7021	NPC102316
Intermediate Similarity	0.7015	NPC473720
Intermediate Similarity	0.7015	NPC284707
Intermediate Similarity	0.7015	NPC21326
Intermediate Similarity	0.7015	NPC470420
Intermediate Similarity	0.7015	NPC118638
Intermediate Similarity	0.7008	NPC255309
Intermediate Similarity	0.7008	NPC258532
Intermediate Similarity	0.7008	NPC470104
Intermediate Similarity	0.7007	NPC11895
Intermediate Similarity	0.7007	NPC473979
Intermediate Similarity	0.7	NPC197428
Intermediate Similarity	0.7	NPC41551
Intermediate Similarity	0.7	NPC231529
Intermediate Similarity	0.7	NPC110294
Intermediate Similarity	0.7	NPC50223
Intermediate Similarity	0.7	NPC470880
Intermediate Similarity	0.7	NPC478211
Remote Similarity	0.6993	NPC158350
Remote Similarity	0.6992	NPC96312
Remote Similarity	0.6992	NPC40632
Remote Similarity	0.6992	NPC251236
Remote Similarity	0.6992	NPC328374
Remote Similarity	0.6985	NPC470779
Remote Similarity	0.6985	NPC67569

Drug Structure

NPD7260 OpenBabel08211711362D 39 42 0 0 1 0 0 0 0 0999 V2000 0.6213 4.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -3.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -2.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -2.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 4.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 -0.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9392 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8481 4.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 3.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -1.4696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -2.9387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -0.4900 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5452 -1.4695 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0916 -1.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8482 -0.4900 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3940 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 1.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2428 -1.4694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6964 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3584 3.2980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 -3.4284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 -2.9605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2609 1.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 2.4502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8661 1.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -1.9592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 2.9403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 16 1 0 0 0 0 6 36 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 20 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 30 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 16 31 2 0 0 0 0 16 37 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 28 1 1 0 0 0 19 24 1 0 0 0 0 19 37 1 6 0 0 0 20 28 1 0 0 0 0 20 32 2 0 0 0 0 21 29 1 6 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 33 2 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 27 38 1 0 0 0 0 28 4 1 1 0 0 0 29 5 1 1 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001090
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9849735
ChEBI
CAS Number

Drug Properties

Molecular Weight	525.24
ALogP	0.9137
MLogP	3.66
XLogP	2.161
HDA	9
HBD	1
Rotatable Bonds	14
TPSA	119.44
RO5 Violation	0