NPASS drugs

Drug Information

Drug ID:	NPD4441
Drug Name:	Glasdegib
Molecular Formula:	C21H22N6O
Canonical SMILES:	N#Cc1ccc(cc1)NC(=N[C@@H]1CCN([C@H](C1)c1nc2c([nH]1)cccc2)C)O
Standard InCHI:	InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
Standard InCHIKey:	SFNSLLSYNZWZQG-VQIMIIECSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4441

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	644
0.1-0.2	10259
0.2-0.3	13682
0.3-0.4	2806
0.4-0.5	1707
0.5-0.6	1346
0.6-0.7	418
0.7-0.8	27
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	0.8405	NPC114209
Intermediate Similarity	0.7901	NPC216159
Intermediate Similarity	0.7803	NPC300238
Intermediate Similarity	0.7725	NPC42483
Intermediate Similarity	0.7667	NPC317054
Intermediate Similarity	0.7529	NPC204141
Intermediate Similarity	0.7429	NPC476219
Intermediate Similarity	0.7416	NPC470203
Intermediate Similarity	0.736	NPC470204
Intermediate Similarity	0.7347	NPC469308
Intermediate Similarity	0.733	NPC476297
Intermediate Similarity	0.7299	NPC282531
Intermediate Similarity	0.7232	NPC120070
Intermediate Similarity	0.7193	NPC115611
Intermediate Similarity	0.7167	NPC122141
Intermediate Similarity	0.7135	NPC88097
Intermediate Similarity	0.7101	NPC198988
Intermediate Similarity	0.7093	NPC284635
Intermediate Similarity	0.7073	NPC471603
Intermediate Similarity	0.7059	NPC325252
Intermediate Similarity	0.7052	NPC63157
Intermediate Similarity	0.7052	NPC473868
Intermediate Similarity	0.7045	NPC21605
Intermediate Similarity	0.7022	NPC469975
Intermediate Similarity	0.7018	NPC125746
Intermediate Similarity	0.7017	NPC475990
Intermediate Similarity	0.7017	NPC474880
Intermediate Similarity	0.7017	NPC221786
Remote Similarity	0.6995	NPC247987
Remote Similarity	0.6994	NPC59084
Remote Similarity	0.6983	NPC325903
Remote Similarity	0.6978	NPC229173
Remote Similarity	0.6966	NPC33421
Remote Similarity	0.6963	NPC187145
Remote Similarity	0.6949	NPC201380
Remote Similarity	0.6949	NPC179787
Remote Similarity	0.694	NPC225018
Remote Similarity	0.6932	NPC470440
Remote Similarity	0.6911	NPC307191
Remote Similarity	0.691	NPC321911
Remote Similarity	0.6897	NPC2949
Remote Similarity	0.6893	NPC63545
Remote Similarity	0.6891	NPC476341
Remote Similarity	0.6878	NPC280852
Remote Similarity	0.6878	NPC71238
Remote Similarity	0.6878	NPC116555
Remote Similarity	0.6875	NPC471609
Remote Similarity	0.6862	NPC314557
Remote Similarity	0.6856	NPC135601
Remote Similarity	0.6856	NPC141612
Remote Similarity	0.6856	NPC17273
Remote Similarity	0.6854	NPC469811
Remote Similarity	0.6839	NPC21429
Remote Similarity	0.6828	NPC49217
Remote Similarity	0.6825	NPC189812
Remote Similarity	0.6825	NPC329688
Remote Similarity	0.6811	NPC21174
Remote Similarity	0.6811	NPC271797
Remote Similarity	0.6811	NPC317105
Remote Similarity	0.6791	NPC317430
Remote Similarity	0.6789	NPC315715
Remote Similarity	0.6779	NPC54981
Remote Similarity	0.6777	NPC267811
Remote Similarity	0.6776	NPC236711
Remote Similarity	0.6772	NPC472123
Remote Similarity	0.6771	NPC16659
Remote Similarity	0.6763	NPC218268
Remote Similarity	0.6758	NPC38736
Remote Similarity	0.6755	NPC474897
Remote Similarity	0.6753	NPC108011
Remote Similarity	0.6753	NPC472294
Remote Similarity	0.674	NPC470233
Remote Similarity	0.6739	NPC56765
Remote Similarity	0.6725	NPC475450
Remote Similarity	0.6725	NPC179365
Remote Similarity	0.6722	NPC37548
Remote Similarity	0.6719	NPC265710
Remote Similarity	0.6704	NPC143872
Remote Similarity	0.6684	NPC2165
Remote Similarity	0.6684	NPC195507
Remote Similarity	0.6684	NPC208060
Remote Similarity	0.6667	NPC22079
Remote Similarity	0.6667	NPC240088
Remote Similarity	0.6667	NPC477134
Remote Similarity	0.6667	NPC473380
Remote Similarity	0.6667	NPC194411
Remote Similarity	0.6649	NPC477891
Remote Similarity	0.6648	NPC314372
Remote Similarity	0.6635	NPC282247
Remote Similarity	0.6632	NPC476686
Remote Similarity	0.6632	NPC82331
Remote Similarity	0.6632	NPC476688
Remote Similarity	0.6632	NPC105758
Remote Similarity	0.663	NPC124005
Remote Similarity	0.6629	NPC190296
Remote Similarity	0.6627	NPC250361
Remote Similarity	0.6615	NPC474958
Remote Similarity	0.6614	NPC278874
Remote Similarity	0.6613	NPC44773
Remote Similarity	0.6613	NPC215584
Remote Similarity	0.661	NPC230002
Remote Similarity	0.661	NPC279081
Remote Similarity	0.6608	NPC473587
Remote Similarity	0.6601	NPC265576
Remote Similarity	0.6597	NPC161861
Remote Similarity	0.6593	NPC24678
Remote Similarity	0.6593	NPC105818
Remote Similarity	0.6592	NPC242556
Remote Similarity	0.6591	NPC69843
Remote Similarity	0.659	NPC473930
Remote Similarity	0.6587	NPC41174
Remote Similarity	0.6578	NPC16667
Remote Similarity	0.6576	NPC470507
Remote Similarity	0.6575	NPC470111
Remote Similarity	0.657	NPC475428
Remote Similarity	0.6562	NPC37423
Remote Similarity	0.6562	NPC275305
Remote Similarity	0.6559	NPC135141
Remote Similarity	0.6559	NPC318065
Remote Similarity	0.6559	NPC206819
Remote Similarity	0.6559	NPC92796
Remote Similarity	0.6554	NPC73767
Remote Similarity	0.6554	NPC110126
Remote Similarity	0.655	NPC473762
Remote Similarity	0.6541	NPC285469
Remote Similarity	0.6538	NPC288445
Remote Similarity	0.6538	NPC187951
Remote Similarity	0.6536	NPC20144
Remote Similarity	0.6534	NPC314102
Remote Similarity	0.6534	NPC251722
Remote Similarity	0.6532	NPC471322
Remote Similarity	0.6531	NPC472108
Remote Similarity	0.6531	NPC19679
Remote Similarity	0.6531	NPC139291
Remote Similarity	0.6526	NPC63751
Remote Similarity	0.6522	NPC469760
Remote Similarity	0.6522	NPC25008
Remote Similarity	0.6522	NPC259644
Remote Similarity	0.6522	NPC469786
Remote Similarity	0.6522	NPC232798
Remote Similarity	0.6522	NPC469765
Remote Similarity	0.6522	NPC469763
Remote Similarity	0.6522	NPC73952
Remote Similarity	0.6517	NPC469768
Remote Similarity	0.6517	NPC469783
Remote Similarity	0.6517	NPC469784
Remote Similarity	0.6517	NPC469761
Remote Similarity	0.6517	NPC469767
Remote Similarity	0.6517	NPC469780
Remote Similarity	0.6517	NPC469779
Remote Similarity	0.6514	NPC130570
Remote Similarity	0.6503	NPC53947
Remote Similarity	0.6503	NPC143156
Remote Similarity	0.6503	NPC40070
Remote Similarity	0.65	NPC231536
Remote Similarity	0.6495	NPC68354
Remote Similarity	0.6489	NPC253687
Remote Similarity	0.6486	NPC75540
Remote Similarity	0.6486	NPC70922
Remote Similarity	0.6486	NPC212376
Remote Similarity	0.6486	NPC80597
Remote Similarity	0.6486	NPC211572
Remote Similarity	0.6484	NPC471957
Remote Similarity	0.648	NPC88121
Remote Similarity	0.648	NPC144114
Remote Similarity	0.648	NPC469766
Remote Similarity	0.6473	NPC158055
Remote Similarity	0.6471	NPC41257
Remote Similarity	0.6465	NPC133003
Remote Similarity	0.6465	NPC15102
Remote Similarity	0.6464	NPC159856
Remote Similarity	0.6462	NPC215795
Remote Similarity	0.6462	NPC176199
Remote Similarity	0.6461	NPC104483
Remote Similarity	0.6455	NPC478182
Remote Similarity	0.6455	NPC90723
Remote Similarity	0.6455	NPC271734
Remote Similarity	0.6455	NPC478184
Remote Similarity	0.6455	NPC476118
Remote Similarity	0.6452	NPC184476
Remote Similarity	0.6447	NPC470205
Remote Similarity	0.6441	NPC105127
Remote Similarity	0.6441	NPC150259
Remote Similarity	0.6441	NPC84911
Remote Similarity	0.6432	NPC94752
Remote Similarity	0.6429	NPC88110
Remote Similarity	0.6429	NPC288838
Remote Similarity	0.6429	NPC478186
Remote Similarity	0.6429	NPC129042
Remote Similarity	0.6421	NPC274229
Remote Similarity	0.6418	NPC324091
Remote Similarity	0.6417	NPC299594
Remote Similarity	0.6417	NPC286427
Remote Similarity	0.6412	NPC122718
Remote Similarity	0.6411	NPC475070
Remote Similarity	0.641	NPC59269
Remote Similarity	0.6406	NPC280548
Remote Similarity	0.6387	NPC49954
Remote Similarity	0.6387	NPC160105
Remote Similarity	0.6387	NPC474561

Drug Structure

NPD4441 OpenBabel08211705262D 31 34 0 0 1 0 0 0 0 0999 V2000 0.1045 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -4.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 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 0.9706 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 22 3 0 0 0 0 15 23 1 0 0 0 0 16 24 1 6 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 1 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 3 0 0 0 21 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002195
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25166913
ChEBI
CAS Number

Drug Properties

Molecular Weight	374.19
ALogP	-1.122
MLogP	3
XLogP	3.801
HDA	7
HBD	3
Rotatable Bonds	6
TPSA	100.33
RO5 Violation	0