NPASS drugs

Drug Information

Drug ID:	NPD6816
Drug Name:	Abemaciclib
Molecular Formula:	C27H32F2N8
Canonical SMILES:	CCN1CCN(CC1)Cc1ccc(nc1)Nc1ncc(c(n1)c1cc(F)c2c(c1)n(C(C)C)c(n2)C)F
Standard InCHI:	InChI=1S/C27H32F2N8/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34)
Standard InCHIKey:	UZWDCWONPYILKI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6816

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	1063
0.1-0.2	11371
0.2-0.3	13214
0.3-0.4	2299
0.4-0.5	1465
0.5-0.6	1083
0.6-0.7	370
0.7-0.8	24
0.8-0.85	1
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	0.8098	NPC317054
Intermediate Similarity	0.7662	NPC469308
Intermediate Similarity	0.7582	NPC476219
Intermediate Similarity	0.7579	NPC280852
Intermediate Similarity	0.7473	NPC470203
Intermediate Similarity	0.7459	NPC300238
Intermediate Similarity	0.7419	NPC470204
Intermediate Similarity	0.7377	NPC470233
Intermediate Similarity	0.7308	NPC114209
Intermediate Similarity	0.7297	NPC476297
Intermediate Similarity	0.7254	NPC297034
Intermediate Similarity	0.7249	NPC317105
Intermediate Similarity	0.7234	NPC122141
Intermediate Similarity	0.7228	NPC40070
Intermediate Similarity	0.7151	NPC325903
Intermediate Similarity	0.7136	NPC471603
Intermediate Similarity	0.712	NPC201380
Intermediate Similarity	0.712	NPC179787
Intermediate Similarity	0.7105	NPC225018
Intermediate Similarity	0.7081	NPC321911
Intermediate Similarity	0.7077	NPC471579
Intermediate Similarity	0.7065	NPC63545
Intermediate Similarity	0.7062	NPC201634
Intermediate Similarity	0.7053	NPC229173
Intermediate Similarity	0.7027	NPC469811
Remote Similarity	0.6995	NPC231536
Remote Similarity	0.6985	NPC307191
Remote Similarity	0.6963	NPC215584
Remote Similarity	0.6963	NPC44773
Remote Similarity	0.6948	NPC116555
Remote Similarity	0.6931	NPC120070
Remote Similarity	0.6927	NPC267811
Remote Similarity	0.6915	NPC108011
Remote Similarity	0.6911	NPC474880
Remote Similarity	0.6911	NPC56765
Remote Similarity	0.6911	NPC221786
Remote Similarity	0.6863	NPC472289
Remote Similarity	0.6859	NPC236711
Remote Similarity	0.6851	NPC216159
Remote Similarity	0.6845	NPC470111
Remote Similarity	0.6842	NPC158055
Remote Similarity	0.6837	NPC474897
Remote Similarity	0.6828	NPC204141
Remote Similarity	0.6813	NPC314102
Remote Similarity	0.6813	NPC251722
Remote Similarity	0.6811	NPC20144
Remote Similarity	0.6804	NPC478184
Remote Similarity	0.6804	NPC478182
Remote Similarity	0.6802	NPC82331
Remote Similarity	0.6798	NPC476131
Remote Similarity	0.6793	NPC284635
Remote Similarity	0.6784	NPC474958
Remote Similarity	0.6769	NPC2165
Remote Similarity	0.6769	NPC195507
Remote Similarity	0.6762	NPC265576
Remote Similarity	0.676	NPC69914
Remote Similarity	0.6753	NPC478185
Remote Similarity	0.6739	NPC88097
Remote Similarity	0.6738	NPC86288
Remote Similarity	0.6736	NPC475990
Remote Similarity	0.6736	NPC206819
Remote Similarity	0.6736	NPC318065
Remote Similarity	0.6728	NPC147810
Remote Similarity	0.6718	NPC90723
Remote Similarity	0.6703	NPC115611
Remote Similarity	0.6703	NPC469780
Remote Similarity	0.6703	NPC469761
Remote Similarity	0.6703	NPC469784
Remote Similarity	0.6703	NPC469767
Remote Similarity	0.6703	NPC469768
Remote Similarity	0.6703	NPC469779
Remote Similarity	0.6703	NPC469783
Remote Similarity	0.6702	NPC143872
Remote Similarity	0.67	NPC471609
Remote Similarity	0.6697	NPC173344
Remote Similarity	0.6684	NPC53947
Remote Similarity	0.6683	NPC16659
Remote Similarity	0.6667	NPC21605
Remote Similarity	0.6667	NPC149014
Remote Similarity	0.6667	NPC282398
Remote Similarity	0.6667	NPC130570
Remote Similarity	0.6667	NPC469766
Remote Similarity	0.6667	NPC253687
Remote Similarity	0.665	NPC56233
Remote Similarity	0.6649	NPC293487
Remote Similarity	0.6649	NPC110126
Remote Similarity	0.6649	NPC469975
Remote Similarity	0.6649	NPC477591
Remote Similarity	0.6649	NPC73767
Remote Similarity	0.6634	NPC265710
Remote Similarity	0.6632	NPC476464
Remote Similarity	0.6632	NPC282531
Remote Similarity	0.6614	NPC288838
Remote Similarity	0.6607	NPC77022
Remote Similarity	0.6599	NPC274229
Remote Similarity	0.6598	NPC193740
Remote Similarity	0.6598	NPC167635
Remote Similarity	0.6598	NPC216643
Remote Similarity	0.6585	NPC467063
Remote Similarity	0.6579	NPC107160
Remote Similarity	0.6578	NPC216221
Remote Similarity	0.6566	NPC478183
Remote Similarity	0.6566	NPC49217
Remote Similarity	0.6565	NPC470323
Remote Similarity	0.6564	NPC41257
Remote Similarity	0.6544	NPC475288
Remote Similarity	0.6541	NPC150259
Remote Similarity	0.6541	NPC105127
Remote Similarity	0.6541	NPC84911
Remote Similarity	0.6538	NPC30540
Remote Similarity	0.6537	NPC935
Remote Similarity	0.6537	NPC267078
Remote Similarity	0.6528	NPC138842
Remote Similarity	0.6524	NPC476521
Remote Similarity	0.6522	NPC198988
Remote Similarity	0.6522	NPC296437
Remote Similarity	0.6522	NPC69843
Remote Similarity	0.6517	NPC27740
Remote Similarity	0.6517	NPC476322
Remote Similarity	0.6514	NPC473362
Remote Similarity	0.6514	NPC166492
Remote Similarity	0.6513	NPC286427
Remote Similarity	0.651	NPC33421
Remote Similarity	0.6509	NPC474357
Remote Similarity	0.6505	NPC169433
Remote Similarity	0.6505	NPC476528
Remote Similarity	0.6505	NPC476433
Remote Similarity	0.6502	NPC240088
Remote Similarity	0.6502	NPC473380
Remote Similarity	0.65	NPC97343
Remote Similarity	0.65	NPC91895
Remote Similarity	0.65	NPC194411
Remote Similarity	0.6489	NPC63157
Remote Similarity	0.6489	NPC473868
Remote Similarity	0.6486	NPC261195
Remote Similarity	0.6486	NPC325252
Remote Similarity	0.6486	NPC29886
Remote Similarity	0.6486	NPC96102
Remote Similarity	0.6484	NPC66699
Remote Similarity	0.648	NPC245244
Remote Similarity	0.648	NPC146373
Remote Similarity	0.648	NPC166424
Remote Similarity	0.6473	NPC476341
Remote Similarity	0.6471	NPC476522
Remote Similarity	0.6471	NPC474986
Remote Similarity	0.6471	NPC476013
Remote Similarity	0.6462	NPC51054
Remote Similarity	0.6456	NPC39092
Remote Similarity	0.6452	NPC125746
Remote Similarity	0.6448	NPC82295
Remote Similarity	0.6448	NPC101165
Remote Similarity	0.6448	NPC471322
Remote Similarity	0.6447	NPC255229
Remote Similarity	0.6447	NPC81229
Remote Similarity	0.6445	NPC314058
Remote Similarity	0.6445	NPC316018
Remote Similarity	0.6441	NPC265605
Remote Similarity	0.6441	NPC182570
Remote Similarity	0.6441	NPC48564
Remote Similarity	0.6438	NPC175916
Remote Similarity	0.6436	NPC59084
Remote Similarity	0.6432	NPC128244
Remote Similarity	0.6425	NPC105818
Remote Similarity	0.6425	NPC24678
Remote Similarity	0.6418	NPC32534
Remote Similarity	0.6413	NPC282247
Remote Similarity	0.6404	NPC37423
Remote Similarity	0.6404	NPC275305
Remote Similarity	0.64	NPC304926
Remote Similarity	0.64	NPC476041
Remote Similarity	0.6398	NPC470266
Remote Similarity	0.6396	NPC124636
Remote Similarity	0.6396	NPC92796
Remote Similarity	0.6396	NPC135141
Remote Similarity	0.6391	NPC132631
Remote Similarity	0.6391	NPC2497
Remote Similarity	0.6391	NPC103687
Remote Similarity	0.6387	NPC314372
Remote Similarity	0.6383	NPC476520
Remote Similarity	0.6382	NPC78375
Remote Similarity	0.6382	NPC469813
Remote Similarity	0.6382	NPC247987
Remote Similarity	0.6382	NPC476446
Remote Similarity	0.6372	NPC34837
Remote Similarity	0.6369	NPC46358
Remote Similarity	0.6368	NPC316359
Remote Similarity	0.6368	NPC272458
Remote Similarity	0.6368	NPC476408
Remote Similarity	0.6368	NPC315617
Remote Similarity	0.6368	NPC190296
Remote Similarity	0.6368	NPC193370
Remote Similarity	0.6368	NPC42483
Remote Similarity	0.6364	NPC141612
Remote Similarity	0.6364	NPC17273
Remote Similarity	0.6364	NPC135601
Remote Similarity	0.6359	NPC25008
Remote Similarity	0.6359	NPC469786
Remote Similarity	0.6359	NPC259644
Remote Similarity	0.6359	NPC469760
Remote Similarity	0.6359	NPC469765

Drug Structure

NPD6816 OpenBabel08211710072D 38 42 0 0 0 0 0 0 0 0999 V2000 9.5263 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7023 -1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -2.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 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 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 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 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.5000 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 -1.7321 0.0000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 -3.4641 1.0000 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 -2.5981 2.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -4.4152 1.3090 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 35 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 11 36 1 0 0 0 0 12 20 2 0 0 0 0 12 21 1 0 0 0 0 13 20 1 0 0 0 0 13 23 2 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 32 2 0 0 0 0 18 37 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 0 0 0 0 23 37 1 0 0 0 0 24 30 2 0 0 0 0 24 33 1 0 0 0 0 25 34 2 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002707
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46220502
ChEBI
CAS Number

Drug Properties

Molecular Weight	506.27
ALogP	1.0928
MLogP	3.33
XLogP	4.186
HDA	8
HBD	1
Rotatable Bonds	13
TPSA	75
RO5 Violation	0