NPASS drugs

Drug Information

Drug ID:	NPD7454
Drug Name:	Alectinib Hydrochloride
Molecular Formula:	C30H34N4O2.ClH
Canonical SMILES:	CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)N1CCOCC1)(C)C)C#N.Cl
Standard InCHI:	InChI=1S/C30H34N4O2.ClH/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29;/h5-6,15-17,21,32H,4,7-14H2,1-3H3;1H
Standard InCHIKey:	GYABBVHSRIHYJR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7454

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	376
0.1-0.2	2113
0.2-0.3	11270
0.3-0.4	12255
0.4-0.5	2284
0.5-0.6	1450
0.6-0.7	1040
0.7-0.8	102
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	0.7688	NPC133003
Intermediate Similarity	0.765	NPC135601
Intermediate Similarity	0.765	NPC17273
Intermediate Similarity	0.765	NPC141612
Intermediate Similarity	0.7644	NPC21174
Intermediate Similarity	0.7644	NPC271797
Intermediate Similarity	0.7583	NPC477065
Intermediate Similarity	0.7537	NPC324091
Intermediate Similarity	0.7526	NPC76982
Intermediate Similarity	0.7513	NPC115232
Intermediate Similarity	0.7513	NPC71132
Intermediate Similarity	0.75	NPC470205
Intermediate Similarity	0.7476	NPC162730
Intermediate Similarity	0.7463	NPC272458
Intermediate Similarity	0.7451	NPC472112
Intermediate Similarity	0.744	NPC472116
Intermediate Similarity	0.7411	NPC252572
Intermediate Similarity	0.7409	NPC214106
Intermediate Similarity	0.7393	NPC474116
Intermediate Similarity	0.7379	NPC472113
Intermediate Similarity	0.7376	NPC21429
Intermediate Similarity	0.7376	NPC477003
Intermediate Similarity	0.7374	NPC293216
Intermediate Similarity	0.7366	NPC329858
Intermediate Similarity	0.736	NPC6982
Intermediate Similarity	0.7354	NPC33421
Intermediate Similarity	0.7343	NPC304203
Intermediate Similarity	0.7337	NPC151635
Intermediate Similarity	0.7327	NPC117027
Intermediate Similarity	0.7317	NPC473666
Intermediate Similarity	0.7273	NPC79356
Intermediate Similarity	0.7273	NPC102592
Intermediate Similarity	0.726	NPC81802
Intermediate Similarity	0.726	NPC472295
Intermediate Similarity	0.726	NPC269886
Intermediate Similarity	0.726	NPC247735
Intermediate Similarity	0.726	NPC472210
Intermediate Similarity	0.7249	NPC477134
Intermediate Similarity	0.7246	NPC476460
Intermediate Similarity	0.7238	NPC167710
Intermediate Similarity	0.7236	NPC161861
Intermediate Similarity	0.7233	NPC111602
Intermediate Similarity	0.7233	NPC102338
Intermediate Similarity	0.7233	NPC196251
Intermediate Similarity	0.7233	NPC63199
Intermediate Similarity	0.7228	NPC88110
Intermediate Similarity	0.7225	NPC181502
Intermediate Similarity	0.7225	NPC85066
Intermediate Similarity	0.7222	NPC471943
Intermediate Similarity	0.7214	NPC284775
Intermediate Similarity	0.7212	NPC47190
Intermediate Similarity	0.7204	NPC34837
Intermediate Similarity	0.7198	NPC314333
Intermediate Similarity	0.7198	NPC472207
Intermediate Similarity	0.7196	NPC317701
Intermediate Similarity	0.7192	NPC470677
Intermediate Similarity	0.719	NPC472293
Intermediate Similarity	0.717	NPC472297
Intermediate Similarity	0.717	NPC472296
Intermediate Similarity	0.7149	NPC472846
Intermediate Similarity	0.7143	NPC194881
Intermediate Similarity	0.7136	NPC81654
Intermediate Similarity	0.7136	NPC79129
Intermediate Similarity	0.7136	NPC249150
Intermediate Similarity	0.7136	NPC49196
Intermediate Similarity	0.7136	NPC195461
Intermediate Similarity	0.7136	NPC313985
Intermediate Similarity	0.7129	NPC472292
Intermediate Similarity	0.7129	NPC237188
Intermediate Similarity	0.7123	NPC52557
Intermediate Similarity	0.711	NPC284102
Intermediate Similarity	0.7108	NPC191415
Intermediate Similarity	0.7107	NPC472587
Intermediate Similarity	0.7095	NPC478083
Intermediate Similarity	0.7095	NPC326422
Intermediate Similarity	0.7091	NPC475778
Intermediate Similarity	0.7085	NPC70949
Intermediate Similarity	0.7078	NPC234999
Intermediate Similarity	0.7073	NPC19679
Intermediate Similarity	0.7071	NPC42372
Intermediate Similarity	0.7067	NPC175474
Intermediate Similarity	0.7062	NPC19692
Intermediate Similarity	0.7062	NPC220151
Intermediate Similarity	0.7061	NPC475258
Intermediate Similarity	0.7059	NPC469896
Intermediate Similarity	0.7059	NPC472291
Intermediate Similarity	0.7056	NPC128265
Intermediate Similarity	0.7056	NPC254240
Intermediate Similarity	0.7056	NPC312870
Intermediate Similarity	0.7056	NPC294909
Intermediate Similarity	0.7056	NPC199851
Intermediate Similarity	0.7048	NPC471386
Intermediate Similarity	0.7048	NPC216550
Intermediate Similarity	0.7042	NPC50503
Intermediate Similarity	0.7039	NPC258480
Intermediate Similarity	0.7039	NPC467063
Intermediate Similarity	0.7028	NPC245916
Intermediate Similarity	0.7026	NPC184476
Intermediate Similarity	0.701	NPC200743
Intermediate Similarity	0.7005	NPC215584
Intermediate Similarity	0.7005	NPC44773
Intermediate Similarity	0.7	NPC126066
Remote Similarity	0.699	NPC102755
Remote Similarity	0.6987	NPC478078
Remote Similarity	0.6981	NPC157828
Remote Similarity	0.6981	NPC195239
Remote Similarity	0.6979	NPC21605
Remote Similarity	0.6977	NPC214428
Remote Similarity	0.6976	NPC477042
Remote Similarity	0.6972	NPC471191
Remote Similarity	0.6971	NPC160381
Remote Similarity	0.6971	NPC66210
Remote Similarity	0.6967	NPC55493
Remote Similarity	0.6965	NPC280548
Remote Similarity	0.6961	NPC157583
Remote Similarity	0.6954	NPC221786
Remote Similarity	0.6954	NPC474880
Remote Similarity	0.6954	NPC56765
Remote Similarity	0.6954	NPC41257
Remote Similarity	0.6954	NPC475990
Remote Similarity	0.6951	NPC477979
Remote Similarity	0.6948	NPC11445
Remote Similarity	0.6948	NPC128244
Remote Similarity	0.6946	NPC107836
Remote Similarity	0.6943	NPC475338
Remote Similarity	0.6943	NPC909
Remote Similarity	0.694	NPC49547
Remote Similarity	0.6937	NPC6865
Remote Similarity	0.6937	NPC153980
Remote Similarity	0.6933	NPC473310
Remote Similarity	0.693	NPC477004
Remote Similarity	0.693	NPC32200
Remote Similarity	0.6927	NPC132539
Remote Similarity	0.6923	NPC475422
Remote Similarity	0.692	NPC471192
Remote Similarity	0.6919	NPC229173
Remote Similarity	0.6912	NPC260900
Remote Similarity	0.691	NPC329631
Remote Similarity	0.6909	NPC87755
Remote Similarity	0.6908	NPC143533
Remote Similarity	0.6898	NPC475151
Remote Similarity	0.6895	NPC277350
Remote Similarity	0.6892	NPC72956
Remote Similarity	0.6888	NPC38736
Remote Similarity	0.6884	NPC473747
Remote Similarity	0.6883	NPC191382
Remote Similarity	0.6883	NPC56109
Remote Similarity	0.6881	NPC98715
Remote Similarity	0.6878	NPC68354
Remote Similarity	0.6878	NPC312092
Remote Similarity	0.6872	NPC225279
Remote Similarity	0.6867	NPC473186
Remote Similarity	0.6852	NPC74413
Remote Similarity	0.685	NPC90723
Remote Similarity	0.685	NPC265100
Remote Similarity	0.6849	NPC475847
Remote Similarity	0.6849	NPC185742
Remote Similarity	0.6847	NPC475165
Remote Similarity	0.6844	NPC251936
Remote Similarity	0.6842	NPC99939
Remote Similarity	0.6842	NPC79062
Remote Similarity	0.6842	NPC308931
Remote Similarity	0.6842	NPC472107
Remote Similarity	0.684	NPC469720
Remote Similarity	0.684	NPC74575
Remote Similarity	0.684	NPC476491
Remote Similarity	0.6837	NPC229332
Remote Similarity	0.6827	NPC159125
Remote Similarity	0.6826	NPC245756
Remote Similarity	0.6825	NPC103119
Remote Similarity	0.6824	NPC474688
Remote Similarity	0.6822	NPC289299
Remote Similarity	0.6822	NPC57994
Remote Similarity	0.682	NPC252338
Remote Similarity	0.6818	NPC286427
Remote Similarity	0.6816	NPC9894
Remote Similarity	0.6816	NPC250129
Remote Similarity	0.6814	NPC293151
Remote Similarity	0.6812	NPC91179
Remote Similarity	0.6812	NPC15840
Remote Similarity	0.6809	NPC39370
Remote Similarity	0.68	NPC469741
Remote Similarity	0.68	NPC242116
Remote Similarity	0.6798	NPC323969
Remote Similarity	0.6797	NPC470018
Remote Similarity	0.6796	NPC234987
Remote Similarity	0.6794	NPC472119
Remote Similarity	0.6792	NPC154339
Remote Similarity	0.6792	NPC208522
Remote Similarity	0.6789	NPC472843
Remote Similarity	0.6789	NPC471944
Remote Similarity	0.6789	NPC88097
Remote Similarity	0.6789	NPC300183
Remote Similarity	0.6787	NPC225821
Remote Similarity	0.6787	NPC46225
Remote Similarity	0.6786	NPC471194
Remote Similarity	0.6786	NPC471193
Remote Similarity	0.6784	NPC318065
Remote Similarity	0.6784	NPC206819
Remote Similarity	0.6782	NPC114637

Drug Structure

NPD7454 OpenBabel08211712022D 38 42 0 0 0 0 0 0 0 0999 V2000 9.8235 -6.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 -2.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -3.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8237 -5.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 -4.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 -5.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5709 -3.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6978 -2.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6974 -4.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8243 -2.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4448 -1.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3179 -2.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3183 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1914 -2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -3.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 -5.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 -3.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -3.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2884 -4.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 -4.9908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5711 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9536 -4.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2844 -4.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 -4.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9538 -4.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9506 -4.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -4.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -5.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6192 -4.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4523 -3.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -3.5474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4446 -2.0126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8241 -3.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 -6.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1916 -1.0044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -2.5660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -2.5474 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 20 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 9 34 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 36 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 25 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 26 2 0 0 0 0 18 19 1 0 0 0 0 18 31 3 0 0 0 0 20 26 1 0 0 0 0 21 33 1 0 0 0 0 22 25 2 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 30 1 0 0 0 0 25 32 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 35 2 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 32 38 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	482.27
ALogP	-0.1129
MLogP	4.1
XLogP	4.081
HDA	6
HBD	1
Rotatable Bonds	6
TPSA	72.36
RO5 Violation	0