NPASS drugs

Drug Information

Drug ID:	NPD5685
Drug Name:	Ribociclib Succinate
Molecular Formula:	C23H30N8O.C4H6O4
Canonical SMILES:	CN(C(=O)c1cc2c(n1C1CCCC1)nc(=Nc1ccc(cn1)N1CCNCC1)[nH]c2)C.OC(=O)CCC(=O)O
Standard InCHI:	InChI=1S/C23H30N8O.C4H6O4/c1-29(2)22(32)19-13-16-14-26-23(28-21(16)31(19)17-5-3-4-6-17)27-20-8-7-18(15-25-20)30-11-9-24-10-12-30;5-3(6)1-2-4(7)8/h7-8,13-15,17,24H,3-6,9-12H2,1-2H3,(H,25,26,27,28);1-2H2,(H,5,6)(H,7,8)
Standard InCHIKey:	NHANOMFABJQAAH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5685

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	710
0.1-0.2	10820
0.2-0.3	13466
0.3-0.4	2446
0.4-0.5	1488
0.5-0.6	1352
0.6-0.7	561
0.7-0.8	45
0.8-0.85	2
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	0.8122	NPC314281
Intermediate Similarity	0.8122	NPC40530
Intermediate Similarity	0.7759	NPC472260
Intermediate Similarity	0.7647	NPC270834
Intermediate Similarity	0.7644	NPC210123
Intermediate Similarity	0.75	NPC54214
Intermediate Similarity	0.7447	NPC16659
Intermediate Similarity	0.7435	NPC476527
Intermediate Similarity	0.7427	NPC177996
Intermediate Similarity	0.7427	NPC147983
Intermediate Similarity	0.7394	NPC265710
Intermediate Similarity	0.734	NPC116555
Intermediate Similarity	0.7313	NPC317701
Intermediate Similarity	0.7249	NPC240088
Intermediate Similarity	0.7249	NPC473380
Intermediate Similarity	0.7228	NPC478182
Intermediate Similarity	0.7135	NPC476418
Intermediate Similarity	0.7128	NPC226835
Intermediate Similarity	0.7128	NPC476421
Intermediate Similarity	0.7128	NPC28096
Intermediate Similarity	0.7128	NPC227489
Intermediate Similarity	0.71	NPC174281
Intermediate Similarity	0.71	NPC475286
Intermediate Similarity	0.7083	NPC73994
Intermediate Similarity	0.7065	NPC293487
Intermediate Similarity	0.7062	NPC267811
Intermediate Similarity	0.7062	NPC21429
Intermediate Similarity	0.7053	NPC469529
Intermediate Similarity	0.7053	NPC97106
Intermediate Similarity	0.7053	NPC317054
Intermediate Similarity	0.705	NPC329765
Intermediate Similarity	0.705	NPC48117
Intermediate Similarity	0.705	NPC476526
Intermediate Similarity	0.7047	NPC191415
Intermediate Similarity	0.7043	NPC478184
Intermediate Similarity	0.7035	NPC326422
Intermediate Similarity	0.7033	NPC471194
Intermediate Similarity	0.7033	NPC153980
Intermediate Similarity	0.7033	NPC471193
Intermediate Similarity	0.7033	NPC6865
Intermediate Similarity	0.703	NPC19696
Intermediate Similarity	0.703	NPC136957
Intermediate Similarity	0.7027	NPC473706
Intermediate Similarity	0.7026	NPC308931
Intermediate Similarity	0.7026	NPC99939
Intermediate Similarity	0.7016	NPC136441
Intermediate Similarity	0.7	NPC100726
Remote Similarity	0.699	NPC17273
Remote Similarity	0.699	NPC63571
Remote Similarity	0.699	NPC141612
Remote Similarity	0.699	NPC135601
Remote Similarity	0.6986	NPC72956
Remote Similarity	0.6983	NPC467188
Remote Similarity	0.6979	NPC83774
Remote Similarity	0.6971	NPC472288
Remote Similarity	0.697	NPC324091
Remote Similarity	0.6968	NPC56233
Remote Similarity	0.6968	NPC478183
Remote Similarity	0.6954	NPC291517
Remote Similarity	0.6952	NPC206148
Remote Similarity	0.6943	NPC11126
Remote Similarity	0.6939	NPC133003
Remote Similarity	0.6923	NPC102755
Remote Similarity	0.6915	NPC233380
Remote Similarity	0.6912	NPC121327
Remote Similarity	0.6911	NPC161861
Remote Similarity	0.6907	NPC61011
Remote Similarity	0.6905	NPC54981
Remote Similarity	0.6904	NPC112489
Remote Similarity	0.6902	NPC120070
Remote Similarity	0.69	NPC216550
Remote Similarity	0.6898	NPC478185
Remote Similarity	0.6898	NPC470203
Remote Similarity	0.6888	NPC477003
Remote Similarity	0.6888	NPC228835
Remote Similarity	0.6869	NPC310633
Remote Similarity	0.6866	NPC476817
Remote Similarity	0.686	NPC71236
Remote Similarity	0.6857	NPC23215
Remote Similarity	0.6854	NPC471192
Remote Similarity	0.685	NPC476460
Remote Similarity	0.6847	NPC167710
Remote Similarity	0.6845	NPC470204
Remote Similarity	0.6845	NPC143977
Remote Similarity	0.6845	NPC472063
Remote Similarity	0.6845	NPC472062
Remote Similarity	0.6845	NPC472069
Remote Similarity	0.6845	NPC122141
Remote Similarity	0.6831	NPC473878
Remote Similarity	0.6831	NPC471655
Remote Similarity	0.6818	NPC46022
Remote Similarity	0.6818	NPC111566
Remote Similarity	0.6814	NPC474389
Remote Similarity	0.6813	NPC105811
Remote Similarity	0.6811	NPC476219
Remote Similarity	0.6809	NPC225018
Remote Similarity	0.6806	NPC32534
Remote Similarity	0.6806	NPC91895
Remote Similarity	0.6802	NPC46895
Remote Similarity	0.6784	NPC17059
Remote Similarity	0.6782	NPC188821
Remote Similarity	0.6782	NPC474180
Remote Similarity	0.678	NPC284338
Remote Similarity	0.6779	NPC88115
Remote Similarity	0.6762	NPC71238
Remote Similarity	0.6757	NPC251391
Remote Similarity	0.6751	NPC470205
Remote Similarity	0.6746	NPC472064
Remote Similarity	0.6735	NPC477042
Remote Similarity	0.6734	NPC94752
Remote Similarity	0.672	NPC209362
Remote Similarity	0.6718	NPC284775
Remote Similarity	0.6716	NPC102592
Remote Similarity	0.6716	NPC79356
Remote Similarity	0.6712	NPC69843
Remote Similarity	0.6702	NPC80681
Remote Similarity	0.67	NPC19342
Remote Similarity	0.6699	NPC473376
Remote Similarity	0.6699	NPC81535
Remote Similarity	0.6698	NPC470731
Remote Similarity	0.6684	NPC12649
Remote Similarity	0.6683	NPC106757
Remote Similarity	0.6683	NPC106824
Remote Similarity	0.6682	NPC470323
Remote Similarity	0.6682	NPC476525
Remote Similarity	0.6667	NPC151635
Remote Similarity	0.6667	NPC46811
Remote Similarity	0.6652	NPC935
Remote Similarity	0.6652	NPC267078
Remote Similarity	0.6651	NPC472070
Remote Similarity	0.665	NPC24864
Remote Similarity	0.6636	NPC473218
Remote Similarity	0.6636	NPC470702
Remote Similarity	0.6633	NPC469814
Remote Similarity	0.6633	NPC467063
Remote Similarity	0.6622	NPC474357
Remote Similarity	0.6618	NPC304203
Remote Similarity	0.6618	NPC237414
Remote Similarity	0.6613	NPC70406
Remote Similarity	0.6609	NPC313823
Remote Similarity	0.6605	NPC470703
Remote Similarity	0.6604	NPC476524
Remote Similarity	0.6602	NPC78767
Remote Similarity	0.6602	NPC473814
Remote Similarity	0.66	NPC476341
Remote Similarity	0.6597	NPC271797
Remote Similarity	0.6597	NPC21174
Remote Similarity	0.6595	NPC102664
Remote Similarity	0.6595	NPC123906
Remote Similarity	0.6592	NPC65408
Remote Similarity	0.6591	NPC312942
Remote Similarity	0.6591	NPC327095
Remote Similarity	0.6588	NPC472065
Remote Similarity	0.6585	NPC93390
Remote Similarity	0.6584	NPC103119
Remote Similarity	0.6582	NPC280852
Remote Similarity	0.6579	NPC100104
Remote Similarity	0.6579	NPC470680
Remote Similarity	0.6576	NPC478186
Remote Similarity	0.657	NPC34837
Remote Similarity	0.657	NPC171317
Remote Similarity	0.6566	NPC88110
Remote Similarity	0.6562	NPC474383
Remote Similarity	0.6561	NPC40455
Remote Similarity	0.6561	NPC213914
Remote Similarity	0.6559	NPC40070
Remote Similarity	0.6548	NPC157583
Remote Similarity	0.6545	NPC194881
Remote Similarity	0.6544	NPC470732
Remote Similarity	0.6543	NPC476297
Remote Similarity	0.6543	NPC229055
Remote Similarity	0.6543	NPC474236
Remote Similarity	0.6538	NPC474318
Remote Similarity	0.6538	NPC153123
Remote Similarity	0.6538	NPC201266
Remote Similarity	0.6538	NPC268744
Remote Similarity	0.6538	NPC475914
Remote Similarity	0.6538	NPC220797
Remote Similarity	0.6532	NPC19170
Remote Similarity	0.6528	NPC282247
Remote Similarity	0.6528	NPC114637
Remote Similarity	0.6528	NPC49217
Remote Similarity	0.6526	NPC474492
Remote Similarity	0.6524	NPC217021
Remote Similarity	0.6524	NPC470679
Remote Similarity	0.6524	NPC469716
Remote Similarity	0.6524	NPC470233
Remote Similarity	0.6524	NPC469975
Remote Similarity	0.6513	NPC262338
Remote Similarity	0.6512	NPC320968
Remote Similarity	0.651	NPC73687
Remote Similarity	0.6508	NPC74357
Remote Similarity	0.6507	NPC269203
Remote Similarity	0.6507	NPC166209
Remote Similarity	0.6507	NPC13456
Remote Similarity	0.6507	NPC77241
Remote Similarity	0.6505	NPC321911
Remote Similarity	0.6505	NPC294693
Remote Similarity	0.6502	NPC213629
Remote Similarity	0.6489	NPC281094

Drug Structure

NPD5685 OpenBabel08211708292D 44 47 0 0 0 0 0 0 0 0999 V2000 0.5000 -6.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 -6.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 -6.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -5.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 -6.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7646 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6306 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8986 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7646 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0326 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8364 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1637 -5.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0326 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -4.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3005 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6306 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1665 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.4487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8986 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4945 -4.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -6.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -8.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -8.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.1994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4967 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.6994 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 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 24 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 30 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 18 2 0 0 0 0 15 25 1 0 0 0 0 16 21 1 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 19 31 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 21 31 1 0 0 0 0 22 29 1 0 0 0 0 22 32 2 0 0 0 0 23 26 1 0 0 0 0 23 27 2 3 0 0 0 23 28 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 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	434.25
ALogP	-3.3232
MLogP	3
XLogP	1.875
HDA	9
HBD	2
Rotatable Bonds	7
TPSA	90.15
RO5 Violation	0