NPASS drugs

Drug Information

Drug ID:	NPD6501
Drug Name:	Erismodegib
Molecular Formula:	C26H26F3N3O3
Canonical SMILES:	C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)N=C(c1cccc(c1C)c1ccc(cc1)OC(F)(F)F)O
Standard InCHI:	InChI=1S/C26H26F3N3O3/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H,31,33)/t16-,17+
Standard InCHIKey:	VZZJRYRQSPEMTK-CALCHBBNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6501

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	403
0.1-0.2	2021
0.2-0.3	10254
0.3-0.4	3861
0.4-0.5	10848
0.5-0.6	2659
0.6-0.7	748
0.7-0.8	96
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	0.7689	NPC329708
Intermediate Similarity	0.7689	NPC47059
Intermediate Similarity	0.7689	NPC264166
Intermediate Similarity	0.7689	NPC274291
Intermediate Similarity	0.7689	NPC165349
Intermediate Similarity	0.7689	NPC118832
Intermediate Similarity	0.7536	NPC476578
Intermediate Similarity	0.7536	NPC4071
Intermediate Similarity	0.7536	NPC476582
Intermediate Similarity	0.7523	NPC202605
Intermediate Similarity	0.7523	NPC112206
Intermediate Similarity	0.7477	NPC242923
Intermediate Similarity	0.7476	NPC473053
Intermediate Similarity	0.7443	NPC471603
Intermediate Similarity	0.7442	NPC476581
Intermediate Similarity	0.7442	NPC16452
Intermediate Similarity	0.7442	NPC36229
Intermediate Similarity	0.7416	NPC195268
Intermediate Similarity	0.7416	NPC133140
Intermediate Similarity	0.7399	NPC213530
Intermediate Similarity	0.7399	NPC193267
Intermediate Similarity	0.7352	NPC290689
Intermediate Similarity	0.7339	NPC30540
Intermediate Similarity	0.7317	NPC219963
Intermediate Similarity	0.7306	NPC469589
Intermediate Similarity	0.7302	NPC31930
Intermediate Similarity	0.7294	NPC313189
Intermediate Similarity	0.7281	NPC103687
Intermediate Similarity	0.7281	NPC132631
Intermediate Similarity	0.7277	NPC267928
Intermediate Similarity	0.7273	NPC167860
Intermediate Similarity	0.7273	NPC123976
Intermediate Similarity	0.7253	NPC295228
Intermediate Similarity	0.7235	NPC475774
Intermediate Similarity	0.7233	NPC161887
Intermediate Similarity	0.7233	NPC266551
Intermediate Similarity	0.7217	NPC289786
Intermediate Similarity	0.7209	NPC287437
Intermediate Similarity	0.7207	NPC202768
Intermediate Similarity	0.7207	NPC296482
Intermediate Similarity	0.7207	NPC53069
Intermediate Similarity	0.7202	NPC470500
Intermediate Similarity	0.7196	NPC224928
Intermediate Similarity	0.7176	NPC477019
Intermediate Similarity	0.7169	NPC472111
Intermediate Similarity	0.7168	NPC308906
Intermediate Similarity	0.7155	NPC160666
Intermediate Similarity	0.7137	NPC472066
Intermediate Similarity	0.7137	NPC472031
Intermediate Similarity	0.7137	NPC472067
Intermediate Similarity	0.7136	NPC135549
Intermediate Similarity	0.713	NPC2497
Intermediate Similarity	0.7122	NPC150048
Intermediate Similarity	0.7122	NPC203754
Intermediate Similarity	0.7117	NPC470020
Intermediate Similarity	0.7114	NPC471178
Intermediate Similarity	0.7107	NPC56271
Intermediate Similarity	0.7104	NPC287208
Intermediate Similarity	0.71	NPC471177
Intermediate Similarity	0.71	NPC124542
Intermediate Similarity	0.71	NPC59779
Intermediate Similarity	0.7098	NPC469592
Intermediate Similarity	0.7098	NPC471080
Intermediate Similarity	0.7097	NPC19872
Intermediate Similarity	0.7094	NPC96584
Intermediate Similarity	0.7094	NPC255800
Intermediate Similarity	0.7091	NPC470164
Intermediate Similarity	0.7091	NPC323345
Intermediate Similarity	0.7089	NPC141915
Intermediate Similarity	0.7089	NPC114335
Intermediate Similarity	0.7089	NPC280964
Intermediate Similarity	0.7082	NPC201508
Intermediate Similarity	0.7078	NPC245816
Intermediate Similarity	0.7078	NPC476138
Intermediate Similarity	0.7074	NPC122463
Intermediate Similarity	0.7072	NPC174758
Intermediate Similarity	0.7064	NPC232727
Intermediate Similarity	0.7061	NPC174049
Intermediate Similarity	0.7059	NPC14651
Intermediate Similarity	0.7059	NPC121658
Intermediate Similarity	0.7056	NPC226202
Intermediate Similarity	0.7054	NPC472068
Intermediate Similarity	0.7054	NPC96405
Intermediate Similarity	0.7054	NPC251160
Intermediate Similarity	0.7054	NPC171409
Intermediate Similarity	0.7051	NPC469554
Intermediate Similarity	0.7045	NPC285558
Intermediate Similarity	0.7018	NPC234197
Intermediate Similarity	0.7015	NPC177404
Intermediate Similarity	0.701	NPC476518
Intermediate Similarity	0.7009	NPC324149
Intermediate Similarity	0.7	NPC477795
Intermediate Similarity	0.7	NPC477806
Intermediate Similarity	0.7	NPC477796
Intermediate Similarity	0.7	NPC477805
Intermediate Similarity	0.7	NPC216612
Remote Similarity	0.6996	NPC314954
Remote Similarity	0.6995	NPC3715
Remote Similarity	0.6986	NPC470474
Remote Similarity	0.6978	NPC26679
Remote Similarity	0.6974	NPC473822
Remote Similarity	0.6974	NPC173080
Remote Similarity	0.6974	NPC469594
Remote Similarity	0.6974	NPC204446
Remote Similarity	0.6968	NPC137929
Remote Similarity	0.6968	NPC164374
Remote Similarity	0.6967	NPC20249
Remote Similarity	0.6964	NPC5145
Remote Similarity	0.696	NPC470799
Remote Similarity	0.696	NPC8022
Remote Similarity	0.6951	NPC477111
Remote Similarity	0.6951	NPC82548
Remote Similarity	0.6947	NPC149471
Remote Similarity	0.6947	NPC271215
Remote Similarity	0.6944	NPC280638
Remote Similarity	0.6943	NPC17565
Remote Similarity	0.6941	NPC176538
Remote Similarity	0.6933	NPC208284
Remote Similarity	0.6927	NPC239954
Remote Similarity	0.6926	NPC280272
Remote Similarity	0.6923	NPC223427
Remote Similarity	0.6917	NPC99891
Remote Similarity	0.691	NPC470018
Remote Similarity	0.6908	NPC312872
Remote Similarity	0.6907	NPC101543
Remote Similarity	0.6907	NPC49547
Remote Similarity	0.6905	NPC144114
Remote Similarity	0.6901	NPC208522
Remote Similarity	0.6901	NPC254762
Remote Similarity	0.6898	NPC329541
Remote Similarity	0.6898	NPC198673
Remote Similarity	0.6897	NPC65277
Remote Similarity	0.6889	NPC11464
Remote Similarity	0.6889	NPC188420
Remote Similarity	0.6886	NPC274982
Remote Similarity	0.688	NPC74575
Remote Similarity	0.6875	NPC471614
Remote Similarity	0.6875	NPC470931
Remote Similarity	0.6875	NPC475910
Remote Similarity	0.6872	NPC476287
Remote Similarity	0.6872	NPC266931
Remote Similarity	0.6869	NPC472289
Remote Similarity	0.6866	NPC26850
Remote Similarity	0.686	NPC111624
Remote Similarity	0.6853	NPC118121
Remote Similarity	0.6849	NPC212213
Remote Similarity	0.6849	NPC168911
Remote Similarity	0.6844	NPC174672
Remote Similarity	0.6844	NPC185782
Remote Similarity	0.6831	NPC472434
Remote Similarity	0.6828	NPC264176
Remote Similarity	0.6826	NPC23614
Remote Similarity	0.6826	NPC100079
Remote Similarity	0.6824	NPC130570
Remote Similarity	0.682	NPC307963
Remote Similarity	0.6816	NPC475070
Remote Similarity	0.6814	NPC473057
Remote Similarity	0.6814	NPC97367
Remote Similarity	0.6812	NPC477110
Remote Similarity	0.681	NPC310118
Remote Similarity	0.681	NPC60621
Remote Similarity	0.6806	NPC469390
Remote Similarity	0.6798	NPC236668
Remote Similarity	0.6798	NPC162530
Remote Similarity	0.6798	NPC25899
Remote Similarity	0.6795	NPC125597
Remote Similarity	0.6787	NPC315957
Remote Similarity	0.6786	NPC477113
Remote Similarity	0.678	NPC476997
Remote Similarity	0.6771	NPC469440
Remote Similarity	0.6771	NPC53144
Remote Similarity	0.6769	NPC235076
Remote Similarity	0.6769	NPC146976
Remote Similarity	0.6767	NPC132642
Remote Similarity	0.6762	NPC283152
Remote Similarity	0.6761	NPC284678
Remote Similarity	0.6758	NPC251090
Remote Similarity	0.6752	NPC322482
Remote Similarity	0.6751	NPC476998
Remote Similarity	0.6751	NPC476996
Remote Similarity	0.6742	NPC476167
Remote Similarity	0.6737	NPC110151
Remote Similarity	0.6736	NPC141053
Remote Similarity	0.6728	NPC92111
Remote Similarity	0.6726	NPC476465
Remote Similarity	0.6724	NPC46451
Remote Similarity	0.6724	NPC250178
Remote Similarity	0.6721	NPC75179
Remote Similarity	0.6716	NPC26872
Remote Similarity	0.6713	NPC110741
Remote Similarity	0.671	NPC476041
Remote Similarity	0.671	NPC304926
Remote Similarity	0.671	NPC473513
Remote Similarity	0.6709	NPC476994
Remote Similarity	0.6709	NPC470501
Remote Similarity	0.6709	NPC210434
Remote Similarity	0.6708	NPC81175
Remote Similarity	0.6707	NPC471891
Remote Similarity	0.6706	NPC315467
Remote Similarity	0.6697	NPC192315

Drug Structure

NPD6501 OpenBabel08211710072D 36 39 0 0 1 0 0 0 0 0999 V2000 1.7321 4.0000 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 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 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 4.0000 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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 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 -5.1962 3.0000 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 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 1.0000 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 -7.7942 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2942 6.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.7942 5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 6.0000 0.0000 F 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 -2.5981 -0.5000 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 -4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 22 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 19 2 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 12 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 24 1 0 0 0 0 13 20 2 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 1 1 6 0 0 0 16 34 1 0 0 0 0 17 2 1 6 0 0 0 17 34 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 20 31 1 0 0 0 0 21 35 1 0 0 0 0 23 25 1 0 0 0 0 24 30 2 0 0 0 0 24 32 1 0 0 0 0 25 31 2 3 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002122
DrugBank	DB09143
ChEMBL	CHEMBL2105737
IUPHAR/BPS	8199
PharmaGKB
KEGG Drug	D10119
PubChem CID	24775005
ChEBI	90863
CAS Number	956697-53-3

Drug Properties

Molecular Weight	485.19
ALogP	2.529
MLogP	3.33
XLogP	7.904
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	67.18
RO5 Violation	1