NPASS drugs

Drug Information

Drug ID:	NPD5973
Drug Name:	Palbociclib Isethionate
Molecular Formula:	C24H29N7O2.C2H6O4S
Canonical SMILES:	CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1.OCCS(=O)(=O)O
Standard InCHI:	InChI=1S/C24H29N7O2.C2H6O4S/c1-15-19-14-27-24(28-20-8-7-18(13-26-20)30-11-9-25-10-12-30)29-22(19)31(17-5-3-4-6-17)23(33)21(15)16(2)32;3-1-2-7(4,5)6/h7-8,13-14,17,25H,3-6,9-12H2,1-2H3,(H,26,27,28,29);3H,1-2H2,(H,4,5,6)
Standard InCHIKey:	LYYVFHRFIJKPOV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5973

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	551
0.1-0.2	10009
0.2-0.3	14358
0.3-0.4	2573
0.4-0.5	1713
0.5-0.6	1414
0.6-0.7	269
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	0.7293	NPC120070
Intermediate Similarity	0.701	NPC40530
Intermediate Similarity	0.701	NPC314281
Remote Similarity	0.699	NPC467063
Remote Similarity	0.6979	NPC317054
Remote Similarity	0.6948	NPC147983
Remote Similarity	0.6948	NPC177996
Remote Similarity	0.6938	NPC116555
Remote Similarity	0.6923	NPC16659
Remote Similarity	0.6919	NPC54981
Remote Similarity	0.6872	NPC265710
Remote Similarity	0.6837	NPC267811
Remote Similarity	0.6789	NPC478182
Remote Similarity	0.6789	NPC478184
Remote Similarity	0.6777	NPC71238
Remote Similarity	0.675	NPC141612
Remote Similarity	0.675	NPC135601
Remote Similarity	0.675	NPC17273
Remote Similarity	0.6735	NPC473380
Remote Similarity	0.6735	NPC240088
Remote Similarity	0.6729	NPC153980
Remote Similarity	0.6729	NPC6865
Remote Similarity	0.6682	NPC72956
Remote Similarity	0.6667	NPC216550
Remote Similarity	0.665	NPC21429
Remote Similarity	0.6632	NPC293487
Remote Similarity	0.662	NPC282247
Remote Similarity	0.6618	NPC210123
Remote Similarity	0.6618	NPC167710
Remote Similarity	0.66	NPC270834
Remote Similarity	0.6588	NPC317701
Remote Similarity	0.6574	NPC471194
Remote Similarity	0.6574	NPC471193
Remote Similarity	0.6562	NPC470203
Remote Similarity	0.6561	NPC476219
Remote Similarity	0.656	NPC471192
Remote Similarity	0.6548	NPC469529
Remote Similarity	0.6546	NPC478183
Remote Similarity	0.6543	NPC472260
Remote Similarity	0.6543	NPC469975
Remote Similarity	0.6535	NPC308931
Remote Similarity	0.6535	NPC99939
Remote Similarity	0.6533	NPC11126
Remote Similarity	0.6519	NPC65408
Remote Similarity	0.6517	NPC471322
Remote Similarity	0.651	NPC470204
Remote Similarity	0.651	NPC122141
Remote Similarity	0.6507	NPC34837
Remote Similarity	0.6504	NPC69843
Remote Similarity	0.6502	NPC476817
Remote Similarity	0.65	NPC73994
Remote Similarity	0.6485	NPC228835
Remote Similarity	0.648	NPC32534
Remote Similarity	0.648	NPC91895
Remote Similarity	0.6477	NPC225018
Remote Similarity	0.6477	NPC478185
Remote Similarity	0.6476	NPC470323
Remote Similarity	0.6471	NPC105811
Remote Similarity	0.6467	NPC197068
Remote Similarity	0.6462	NPC472063
Remote Similarity	0.6462	NPC472062
Remote Similarity	0.6462	NPC56233
Remote Similarity	0.6462	NPC472069
Remote Similarity	0.6457	NPC327095
Remote Similarity	0.6457	NPC312942
Remote Similarity	0.6453	NPC476341
Remote Similarity	0.6452	NPC467188
Remote Similarity	0.645	NPC12649
Remote Similarity	0.6449	NPC472065
Remote Similarity	0.6449	NPC472064
Remote Similarity	0.6447	NPC267078
Remote Similarity	0.6447	NPC935
Remote Similarity	0.6432	NPC280852
Remote Similarity	0.6429	NPC40455
Remote Similarity	0.6425	NPC101165
Remote Similarity	0.6425	NPC272458
Remote Similarity	0.6422	NPC476527
Remote Similarity	0.6419	NPC474357
Remote Similarity	0.6415	NPC469308
Remote Similarity	0.6409	NPC470731
Remote Similarity	0.6404	NPC477003
Remote Similarity	0.64	NPC83774
Remote Similarity	0.64	NPC157583
Remote Similarity	0.6398	NPC284338
Remote Similarity	0.6386	NPC191415
Remote Similarity	0.6368	NPC121327
Remote Similarity	0.6368	NPC117032
Remote Similarity	0.6364	NPC146373
Remote Similarity	0.6364	NPC245244
Remote Similarity	0.6364	NPC166424
Remote Similarity	0.6364	NPC54214
Remote Similarity	0.6359	NPC472289
Remote Similarity	0.6359	NPC103119
Remote Similarity	0.6353	NPC84268
Remote Similarity	0.6349	NPC282531
Remote Similarity	0.6344	NPC107160
Remote Similarity	0.6341	NPC94752
Remote Similarity	0.6337	NPC61011
Remote Similarity	0.6337	NPC24864
Remote Similarity	0.6333	NPC128244
Remote Similarity	0.6332	NPC161861
Remote Similarity	0.6329	NPC324091
Remote Similarity	0.6324	NPC285923
Remote Similarity	0.6316	NPC474180
Remote Similarity	0.6316	NPC188821
Remote Similarity	0.6316	NPC297862
Remote Similarity	0.6311	NPC17059
Remote Similarity	0.6308	NPC143977
Remote Similarity	0.6308	NPC194881
Remote Similarity	0.6303	NPC106824
Remote Similarity	0.6302	NPC209362
Remote Similarity	0.6302	NPC476297
Remote Similarity	0.6284	NPC472070
Remote Similarity	0.6281	NPC201634
Remote Similarity	0.6276	NPC271797
Remote Similarity	0.6276	NPC21174
Remote Similarity	0.6274	NPC474389
Remote Similarity	0.6256	NPC19170
Remote Similarity	0.625	NPC88115
Remote Similarity	0.625	NPC281094
Remote Similarity	0.625	NPC251391
Remote Similarity	0.625	NPC473376
Remote Similarity	0.6245	NPC156003
Remote Similarity	0.6244	NPC233380
Remote Similarity	0.6244	NPC46895
Remote Similarity	0.6238	NPC326422
Remote Similarity	0.6237	NPC213914
Remote Similarity	0.623	NPC40070
Remote Similarity	0.6226	NPC475286
Remote Similarity	0.6226	NPC174281
Remote Similarity	0.6222	NPC476131
Remote Similarity	0.622	NPC476460
Remote Similarity	0.6218	NPC229055
Remote Similarity	0.6215	NPC27740
Remote Similarity	0.6214	NPC133003
Remote Similarity	0.6205	NPC300238
Remote Similarity	0.6202	NPC213629
Remote Similarity	0.6202	NPC255909
Remote Similarity	0.6199	NPC471603
Remote Similarity	0.6198	NPC470233
Remote Similarity	0.6198	NPC70406
Remote Similarity	0.6193	NPC317105
Remote Similarity	0.6193	NPC469813
Remote Similarity	0.6193	NPC476446
Remote Similarity	0.6193	NPC78375
Remote Similarity	0.619	NPC470440
Remote Similarity	0.6188	NPC470732
Remote Similarity	0.6188	NPC69914
Remote Similarity	0.6186	NPC74357
Remote Similarity	0.6178	NPC321911
Remote Similarity	0.6168	NPC136957
Remote Similarity	0.6168	NPC19696
Remote Similarity	0.6166	NPC325903
Remote Similarity	0.6165	NPC108011
Remote Similarity	0.6161	NPC238945
Remote Similarity	0.6161	NPC469727
Remote Similarity	0.6158	NPC237188
Remote Similarity	0.6158	NPC14325
Remote Similarity	0.6158	NPC143872
Remote Similarity	0.6158	NPC28848
Remote Similarity	0.6158	NPC478186
Remote Similarity	0.6157	NPC106757
Remote Similarity	0.6154	NPC124276
Remote Similarity	0.6154	NPC193740
Remote Similarity	0.6154	NPC320968
Remote Similarity	0.6147	NPC116622
Remote Similarity	0.6147	NPC470730
Remote Similarity	0.6147	NPC471191
Remote Similarity	0.6147	NPC477175
Remote Similarity	0.6146	NPC307191
Remote Similarity	0.6143	NPC117244
Remote Similarity	0.6143	NPC473763
Remote Similarity	0.6142	NPC253687
Remote Similarity	0.614	NPC130570
Remote Similarity	0.614	NPC64216
Remote Similarity	0.6132	NPC294693
Remote Similarity	0.6131	NPC49217
Remote Similarity	0.613	NPC476491
Remote Similarity	0.6126	NPC201380
Remote Similarity	0.6126	NPC469811
Remote Similarity	0.6126	NPC179787
Remote Similarity	0.6126	NPC114209
Remote Similarity	0.6124	NPC476322
Remote Similarity	0.6121	NPC475969
Remote Similarity	0.6121	NPC265576
Remote Similarity	0.6121	NPC475859
Remote Similarity	0.612	NPC330326
Remote Similarity	0.6119	NPC243850
Remote Similarity	0.6117	NPC470205
Remote Similarity	0.6117	NPC102755
Remote Similarity	0.6108	NPC216159
Remote Similarity	0.6105	NPC204141
Remote Similarity	0.6103	NPC329765
Remote Similarity	0.6103	NPC48117
Remote Similarity	0.6103	NPC476464
Remote Similarity	0.6103	NPC476526
Remote Similarity	0.6099	NPC54744
Remote Similarity	0.6098	NPC88110
Remote Similarity	0.6094	NPC123906
Remote Similarity	0.6094	NPC165743

Drug Structure

NPD5973 OpenBabel08211708292D 44 47 0 0 0 0 0 0 0 0999 V2000 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 -5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9128 -6.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7437 -4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -5.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -7.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -7.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -8.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.7024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 16 32 2 0 0 0 0 17 31 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 22 29 2 0 0 0 0 22 31 1 0 0 0 0 23 31 1 0 0 0 0 23 33 2 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 41 1 0 0 0 0 28 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 40 1 0 0 0 0 36 43 1 0 0 0 0 37 40 1 0 0 0 0 37 44 1 0 0 0 0 38 40 2 0 0 0 0 39 40 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	447.24
ALogP	-2.1537
MLogP	3.11
XLogP	1.689
HDA	9
HBD	2
Rotatable Bonds	7
TPSA	103.35
RO5 Violation	0