NPASS drugs

Drug Information

Drug ID:	NPD6474
Drug Name:	Taladegib
Molecular Formula:	C26H24F4N6O
Canonical SMILES:	Fc1ccc(c(c1)C(F)(F)F)C(=O)N(C1CCN(CC1)c1nnc(c2c1cccc2)c1ccnn1C)C
Standard InCHI:	InChI=1S/C26H24F4N6O/c1-34(25(37)20-8-7-16(27)15-21(20)26(28,29)30)17-10-13-36(14-11-17)24-19-6-4-3-5-18(19)23(32-33-24)22-9-12-31-35(22)2/h3-9,12,15,17H,10-11,13-14H2,1-2H3
Standard InCHIKey:	SZBGQDXLNMELTB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6474

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	595
0.1-0.2	4773
0.2-0.3	13871
0.3-0.4	8051
0.4-0.5	1813
0.5-0.6	1558
0.6-0.7	222
0.7-0.8	7
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	0.7108	NPC17273
Intermediate Similarity	0.7108	NPC135601
Intermediate Similarity	0.7108	NPC141612
Intermediate Similarity	0.7092	NPC56233
Intermediate Similarity	0.7077	NPC478182
Intermediate Similarity	0.7026	NPC478185
Intermediate Similarity	0.701	NPC21429
Remote Similarity	0.6931	NPC237188
Remote Similarity	0.693	NPC317701
Remote Similarity	0.6923	NPC293487
Remote Similarity	0.6915	NPC471579
Remote Similarity	0.684	NPC128244
Remote Similarity	0.6834	NPC478183
Remote Similarity	0.6833	NPC153980
Remote Similarity	0.6833	NPC6865
Remote Similarity	0.6818	NPC478184
Remote Similarity	0.6796	NPC470205
Remote Similarity	0.6787	NPC72956
Remote Similarity	0.6765	NPC157583
Remote Similarity	0.6762	NPC324091
Remote Similarity	0.6731	NPC99939
Remote Similarity	0.6731	NPC308931
Remote Similarity	0.6727	NPC116555
Remote Similarity	0.6711	NPC267811
Remote Similarity	0.6701	NPC477887
Remote Similarity	0.6683	NPC91895
Remote Similarity	0.6683	NPC32534
Remote Similarity	0.6683	NPC194881
Remote Similarity	0.6682	NPC471194
Remote Similarity	0.6682	NPC471193
Remote Similarity	0.6667	NPC191415
Remote Similarity	0.6667	NPC471192
Remote Similarity	0.6667	NPC326422
Remote Similarity	0.6651	NPC133003
Remote Similarity	0.662	NPC474916
Remote Similarity	0.6585	NPC317054
Remote Similarity	0.6584	NPC114637
Remote Similarity	0.657	NPC12649
Remote Similarity	0.6557	NPC255909
Remote Similarity	0.6555	NPC102755
Remote Similarity	0.6546	NPC478186
Remote Similarity	0.6542	NPC216550
Remote Similarity	0.6542	NPC272458
Remote Similarity	0.6538	NPC16659
Remote Similarity	0.6538	NPC24864
Remote Similarity	0.6538	NPC73994
Remote Similarity	0.6531	NPC40070
Remote Similarity	0.6524	NPC467063
Remote Similarity	0.6517	NPC470203
Remote Similarity	0.6495	NPC476460
Remote Similarity	0.649	NPC265710
Remote Similarity	0.6485	NPC265100
Remote Similarity	0.6479	NPC103119
Remote Similarity	0.6473	NPC280852
Remote Similarity	0.6468	NPC34837
Remote Similarity	0.6468	NPC470204
Remote Similarity	0.6466	NPC476817
Remote Similarity	0.6456	NPC161861
Remote Similarity	0.6445	NPC477003
Remote Similarity	0.6442	NPC473380
Remote Similarity	0.6442	NPC240088
Remote Similarity	0.6438	NPC81535
Remote Similarity	0.6432	NPC476219
Remote Similarity	0.6425	NPC469529
Remote Similarity	0.6422	NPC167710
Remote Similarity	0.6418	NPC80681
Remote Similarity	0.6414	NPC470233
Remote Similarity	0.6413	NPC471191
Remote Similarity	0.6389	NPC471386
Remote Similarity	0.6387	NPC65408
Remote Similarity	0.6383	NPC476491
Remote Similarity	0.6381	NPC88110
Remote Similarity	0.6364	NPC83774
Remote Similarity	0.6355	NPC225018
Remote Similarity	0.6345	NPC935
Remote Similarity	0.6345	NPC470111
Remote Similarity	0.6345	NPC267078
Remote Similarity	0.6343	NPC117244
Remote Similarity	0.6343	NPC473763
Remote Similarity	0.6339	NPC472064
Remote Similarity	0.6339	NPC238457
Remote Similarity	0.6335	NPC121327
Remote Similarity	0.6333	NPC11126
Remote Similarity	0.6332	NPC472260
Remote Similarity	0.6332	NPC117032
Remote Similarity	0.6327	NPC86288
Remote Similarity	0.6324	NPC21174
Remote Similarity	0.6324	NPC317105
Remote Similarity	0.6324	NPC271797
Remote Similarity	0.6318	NPC474357
Remote Similarity	0.6316	NPC470702
Remote Similarity	0.6316	NPC473218
Remote Similarity	0.6316	NPC151635
Remote Similarity	0.6308	NPC94752
Remote Similarity	0.6306	NPC469308
Remote Similarity	0.6305	NPC122141
Remote Similarity	0.6304	NPC147983
Remote Similarity	0.6304	NPC470731
Remote Similarity	0.6304	NPC177996
Remote Similarity	0.6303	NPC61011
Remote Similarity	0.6303	NPC314281
Remote Similarity	0.6303	NPC40530
Remote Similarity	0.6301	NPC102592
Remote Similarity	0.6301	NPC79356
Remote Similarity	0.63	NPC325903
Remote Similarity	0.6298	NPC252572
Remote Similarity	0.6291	NPC228835
Remote Similarity	0.629	NPC237414
Remote Similarity	0.629	NPC474318
Remote Similarity	0.629	NPC475914
Remote Similarity	0.629	NPC268744
Remote Similarity	0.629	NPC153123
Remote Similarity	0.629	NPC201266
Remote Similarity	0.629	NPC220797
Remote Similarity	0.6288	NPC470703
Remote Similarity	0.6286	NPC284775
Remote Similarity	0.6284	NPC304203
Remote Similarity	0.6278	NPC57398
Remote Similarity	0.6278	NPC143977
Remote Similarity	0.6275	NPC242116
Remote Similarity	0.6261	NPC13456
Remote Similarity	0.6261	NPC166209
Remote Similarity	0.6261	NPC77241
Remote Similarity	0.6261	NPC269203
Remote Similarity	0.6256	NPC248462
Remote Similarity	0.6239	NPC243850
Remote Similarity	0.6234	NPC470323
Remote Similarity	0.6232	NPC70949
Remote Similarity	0.6224	NPC20144
Remote Similarity	0.6222	NPC473376
Remote Similarity	0.6219	NPC138842
Remote Similarity	0.6215	NPC258480
Remote Similarity	0.6215	NPC46895
Remote Similarity	0.6213	NPC327095
Remote Similarity	0.6213	NPC312942
Remote Similarity	0.6213	NPC253987
Remote Similarity	0.6205	NPC328596
Remote Similarity	0.6205	NPC328318
Remote Similarity	0.6195	NPC472065
Remote Similarity	0.6192	NPC116622
Remote Similarity	0.619	NPC297034
Remote Similarity	0.619	NPC293216
Remote Similarity	0.6188	NPC476297
Remote Similarity	0.6186	NPC476341
Remote Similarity	0.6186	NPC40455
Remote Similarity	0.6181	NPC179787
Remote Similarity	0.6181	NPC201380
Remote Similarity	0.6171	NPC474389
Remote Similarity	0.6164	NPC62995
Remote Similarity	0.6162	NPC470440
Remote Similarity	0.616	NPC19170
Remote Similarity	0.6157	NPC478077
Remote Similarity	0.6157	NPC66210
Remote Similarity	0.6154	NPC472116
Remote Similarity	0.615	NPC321911
Remote Similarity	0.615	NPC327592
Remote Similarity	0.6147	NPC231536
Remote Similarity	0.6147	NPC234078
Remote Similarity	0.6147	NPC221100
Remote Similarity	0.6146	NPC300299
Remote Similarity	0.614	NPC108011
Remote Similarity	0.6139	NPC281094
Remote Similarity	0.6136	NPC198673
Remote Similarity	0.6135	NPC195507
Remote Similarity	0.6135	NPC2165
Remote Similarity	0.6134	NPC314102
Remote Similarity	0.6134	NPC251722
Remote Similarity	0.6133	NPC472069
Remote Similarity	0.6133	NPC472062
Remote Similarity	0.6133	NPC472063
Remote Similarity	0.6132	NPC234987
Remote Similarity	0.6132	NPC28848
Remote Similarity	0.6132	NPC14325
Remote Similarity	0.6131	NPC63545
Remote Similarity	0.6129	NPC17059
Remote Similarity	0.6126	NPC106824
Remote Similarity	0.6123	NPC317373
Remote Similarity	0.6121	NPC307191
Remote Similarity	0.6114	NPC469938
Remote Similarity	0.6111	NPC473310
Remote Similarity	0.6101	NPC473666
Remote Similarity	0.61	NPC469811
Remote Similarity	0.6099	NPC265576
Remote Similarity	0.6099	NPC168911
Remote Similarity	0.6094	NPC470732
Remote Similarity	0.6094	NPC322064
Remote Similarity	0.6093	NPC143533
Remote Similarity	0.6083	NPC62749
Remote Similarity	0.6083	NPC297862
Remote Similarity	0.6083	NPC118084
Remote Similarity	0.6079	NPC88115
Remote Similarity	0.6078	NPC51054
Remote Similarity	0.6075	NPC15840
Remote Similarity	0.6071	NPC477004
Remote Similarity	0.6071	NPC284338
Remote Similarity	0.6068	NPC27041
Remote Similarity	0.6068	NPC229173
Remote Similarity	0.6063	NPC188821
Remote Similarity	0.6063	NPC474180
Remote Similarity	0.6062	NPC106757

Drug Structure

NPD6474 OpenBabel08211710072D 37 41 0 0 0 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 -3.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 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 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 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 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 2.5000 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 0.0000 -2.0000 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 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 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 -8.6603 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 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 -5.1962 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 9 12 1 0 0 0 0 9 22 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 31 2 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 27 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 24 36 1 0 0 0 0 25 34 1 0 0 0 0 25 37 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002711
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	49848070
ChEBI
CAS Number

Drug Properties

Molecular Weight	512.19
ALogP	0.5708
MLogP	3.11
XLogP	5.993
HDA	7
HBD	0
Rotatable Bonds	12
TPSA	67.15
RO5 Violation	1