NPASS drugs

Drug Information

Drug ID:	NPD7401
Drug Name:
Molecular Formula:	C30H25F6N3O2
Canonical SMILES:	C[C@@H]1CCn2c(C(=O)N(C1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c(c1ccc(cc1)C)c1c(c2=O)nccc1
Standard InCHI:	InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
Standard InCHIKey:	LDXQLWNPGRANTO-GOSISDBHSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7401

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	431
0.1-0.2	2868
0.2-0.3	11317
0.3-0.4	11903
0.4-0.5	1937
0.5-0.6	1567
0.6-0.7	793
0.7-0.8	74
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	0.774	NPC70949
Intermediate Similarity	0.7692	NPC73994
Intermediate Similarity	0.768	NPC157583
Intermediate Similarity	0.7616	NPC472260
Intermediate Similarity	0.7582	NPC237188
Intermediate Similarity	0.7582	NPC83774
Intermediate Similarity	0.7571	NPC478182
Intermediate Similarity	0.7569	NPC469529
Intermediate Similarity	0.75	NPC61011
Intermediate Similarity	0.75	NPC80681
Intermediate Similarity	0.7474	NPC216550
Intermediate Similarity	0.7433	NPC133003
Intermediate Similarity	0.7416	NPC478185
Intermediate Similarity	0.7407	NPC255909
Intermediate Similarity	0.7401	NPC293487
Intermediate Similarity	0.738	NPC46895
Intermediate Similarity	0.736	NPC317701
Intermediate Similarity	0.7321	NPC65408
Intermediate Similarity	0.732	NPC167710
Intermediate Similarity	0.7314	NPC70406
Intermediate Similarity	0.7293	NPC478183
Intermediate Similarity	0.7293	NPC114637
Intermediate Similarity	0.7293	NPC56233
Intermediate Similarity	0.7287	NPC228835
Intermediate Similarity	0.7278	NPC478184
Intermediate Similarity	0.7273	NPC191415
Intermediate Similarity	0.7258	NPC11126
Intermediate Similarity	0.7241	NPC477974
Intermediate Similarity	0.7228	NPC477976
Intermediate Similarity	0.7225	NPC103119
Intermediate Similarity	0.7219	NPC477042
Intermediate Similarity	0.7216	NPC217021
Intermediate Similarity	0.7216	NPC470679
Intermediate Similarity	0.7213	NPC32534
Intermediate Similarity	0.7213	NPC91895
Intermediate Similarity	0.7196	NPC21429
Intermediate Similarity	0.7194	NPC34837
Intermediate Similarity	0.7188	NPC324091
Intermediate Similarity	0.7179	NPC128244
Intermediate Similarity	0.7175	NPC281094
Intermediate Similarity	0.7159	NPC473878
Intermediate Similarity	0.7158	NPC308931
Intermediate Similarity	0.7158	NPC99939
Intermediate Similarity	0.7157	NPC81535
Intermediate Similarity	0.715	NPC476460
Intermediate Similarity	0.7143	NPC102755
Intermediate Similarity	0.7143	NPC470205
Intermediate Similarity	0.7121	NPC121327
Intermediate Similarity	0.712	NPC17273
Intermediate Similarity	0.712	NPC141612
Intermediate Similarity	0.712	NPC135601
Intermediate Similarity	0.712	NPC94752
Intermediate Similarity	0.7118	NPC314102
Intermediate Similarity	0.7118	NPC251722
Intermediate Similarity	0.7105	NPC477003
Intermediate Similarity	0.7105	NPC467063
Intermediate Similarity	0.7088	NPC265100
Intermediate Similarity	0.7079	NPC251391
Intermediate Similarity	0.7077	NPC326422
Intermediate Similarity	0.7074	NPC248462
Intermediate Similarity	0.7074	NPC12649
Intermediate Similarity	0.7062	NPC117244
Intermediate Similarity	0.7062	NPC473763
Intermediate Similarity	0.705	NPC143977
Intermediate Similarity	0.7045	NPC100726
Intermediate Similarity	0.7043	NPC161861
Intermediate Similarity	0.7037	NPC24864
Intermediate Similarity	0.7033	NPC194881
Intermediate Similarity	0.7029	NPC467188
Intermediate Similarity	0.7021	NPC28848
Intermediate Similarity	0.7021	NPC284775
Intermediate Similarity	0.7021	NPC14325
Intermediate Similarity	0.7011	NPC41717
Intermediate Similarity	0.7005	NPC139763
Remote Similarity	0.6995	NPC17059
Remote Similarity	0.699	NPC471193
Remote Similarity	0.699	NPC153980
Remote Similarity	0.699	NPC6865
Remote Similarity	0.699	NPC471194
Remote Similarity	0.698	NPC88115
Remote Similarity	0.6978	NPC470680
Remote Similarity	0.6978	NPC100104
Remote Similarity	0.6966	NPC313889
Remote Similarity	0.6965	NPC328596
Remote Similarity	0.6965	NPC106757
Remote Similarity	0.6965	NPC328318
Remote Similarity	0.6949	NPC105811
Remote Similarity	0.6947	NPC471997
Remote Similarity	0.6946	NPC313823
Remote Similarity	0.6942	NPC72956
Remote Similarity	0.694	NPC242116
Remote Similarity	0.6939	NPC47190
Remote Similarity	0.6935	NPC471943
Remote Similarity	0.6915	NPC469938
Remote Similarity	0.691	NPC123906
Remote Similarity	0.6906	NPC51054
Remote Similarity	0.69	NPC237414
Remote Similarity	0.6898	NPC262338
Remote Similarity	0.6897	NPC327592
Remote Similarity	0.6897	NPC238499
Remote Similarity	0.6893	NPC478186
Remote Similarity	0.6869	NPC294693
Remote Similarity	0.6865	NPC233380
Remote Similarity	0.6863	NPC317373
Remote Similarity	0.6851	NPC209362
Remote Similarity	0.685	NPC474916
Remote Similarity	0.6845	NPC65080
Remote Similarity	0.6842	NPC64436
Remote Similarity	0.6839	NPC32002
Remote Similarity	0.6839	NPC316811
Remote Similarity	0.6839	NPC315348
Remote Similarity	0.6839	NPC207851
Remote Similarity	0.6833	NPC470233
Remote Similarity	0.6832	NPC471944
Remote Similarity	0.6831	NPC474492
Remote Similarity	0.6824	NPC256893
Remote Similarity	0.6822	NPC476817
Remote Similarity	0.6811	NPC90723
Remote Similarity	0.681	NPC471192
Remote Similarity	0.6798	NPC57398
Remote Similarity	0.6789	NPC151635
Remote Similarity	0.6788	NPC159125
Remote Similarity	0.6782	NPC169433
Remote Similarity	0.678	NPC472064
Remote Similarity	0.6778	NPC471655
Remote Similarity	0.6778	NPC40070
Remote Similarity	0.6774	NPC477975
Remote Similarity	0.6774	NPC71132
Remote Similarity	0.6771	NPC182940
Remote Similarity	0.6768	NPC272458
Remote Similarity	0.6768	NPC471386
Remote Similarity	0.676	NPC470111
Remote Similarity	0.6755	NPC116961
Remote Similarity	0.6753	NPC165495
Remote Similarity	0.6751	NPC268966
Remote Similarity	0.675	NPC472116
Remote Similarity	0.675	NPC102592
Remote Similarity	0.675	NPC79356
Remote Similarity	0.6745	NPC477714
Remote Similarity	0.6742	NPC470440
Remote Similarity	0.6734	NPC304203
Remote Similarity	0.6732	NPC472259
Remote Similarity	0.6724	NPC472288
Remote Similarity	0.6723	NPC20144
Remote Similarity	0.6722	NPC102664
Remote Similarity	0.672	NPC271797
Remote Similarity	0.672	NPC21174
Remote Similarity	0.6701	NPC143533
Remote Similarity	0.6687	NPC240136
Remote Similarity	0.6687	NPC297486
Remote Similarity	0.6687	NPC471402
Remote Similarity	0.6684	NPC252572
Remote Similarity	0.6684	NPC79777
Remote Similarity	0.6684	NPC16659
Remote Similarity	0.6684	NPC91179
Remote Similarity	0.6684	NPC66210
Remote Similarity	0.6684	NPC118084
Remote Similarity	0.6684	NPC311858
Remote Similarity	0.6683	NPC477044
Remote Similarity	0.6683	NPC477041
Remote Similarity	0.6683	NPC472292
Remote Similarity	0.6667	NPC258480
Remote Similarity	0.6667	NPC318299
Remote Similarity	0.6667	NPC300183
Remote Similarity	0.6667	NPC234987
Remote Similarity	0.6667	NPC470003
Remote Similarity	0.6667	NPC229055
Remote Similarity	0.6667	NPC69914
Remote Similarity	0.6651	NPC470731
Remote Similarity	0.665	NPC153123
Remote Similarity	0.665	NPC477045
Remote Similarity	0.665	NPC474318
Remote Similarity	0.665	NPC475914
Remote Similarity	0.665	NPC477004
Remote Similarity	0.665	NPC201266
Remote Similarity	0.665	NPC268744
Remote Similarity	0.665	NPC198673
Remote Similarity	0.665	NPC220797
Remote Similarity	0.665	NPC123395
Remote Similarity	0.6649	NPC318065
Remote Similarity	0.6649	NPC56765
Remote Similarity	0.6649	NPC206819
Remote Similarity	0.6648	NPC117032
Remote Similarity	0.6647	NPC290094
Remote Similarity	0.6647	NPC46358
Remote Similarity	0.6646	NPC91958
Remote Similarity	0.6635	NPC317752
Remote Similarity	0.6634	NPC472063
Remote Similarity	0.6634	NPC78767
Remote Similarity	0.6634	NPC473814
Remote Similarity	0.6634	NPC472062
Remote Similarity	0.6634	NPC472069
Remote Similarity	0.6632	NPC213468
Remote Similarity	0.6632	NPC265710
Remote Similarity	0.663	NPC74357
Remote Similarity	0.6629	NPC477977
Remote Similarity	0.6621	NPC191382
Remote Similarity	0.6621	NPC56109
Remote Similarity	0.662	NPC477715
Remote Similarity	0.6618	NPC77241

Drug Structure

NPD7401 OpenBabel08211712022D 41 45 0 0 1 0 0 0 0 0999 V2000 -2.5172 4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -2.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 3.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 2.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0588 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 -2.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 0.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7186 1.9353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 3.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.6700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3443 1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 1.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 0.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 2.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -1.6700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -2.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9783 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 2.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -0.7674 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 0.2025 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 -1.2968 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 3.9367 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 3.3411 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 3.0945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 -2.1591 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 -1.6700 -1.6700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -3.1374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 0.9038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 17 2 0 0 0 0 6 8 2 0 0 0 0 6 17 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 37 2 0 0 0 0 11 39 1 0 0 0 0 12 19 2 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 22 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 19 1 0 0 0 0 16 38 1 0 0 0 0 18 2 1 6 0 0 0 20 24 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 37 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 27 39 1 0 0 0 0 27 40 2 0 0 0 0 28 38 1 0 0 0 0 28 41 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001011
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9894349
ChEBI
CAS Number

Drug Properties

Molecular Weight	573.19
ALogP	1.2742
MLogP	3.55
XLogP	9.248
HDA	5
HBD	0
Rotatable Bonds	13
TPSA	53.51
RO5 Violation	1