NPASS drugs

Drug Information

Drug ID:	NPD7793
Drug Name:
Molecular Formula:	C33H38F2N4O3
Canonical SMILES:	CN(C(=NC1(CCN(CC1)CCC1(OCCN(C1)C(=O)c1ccccc1)c1ccc(c(c1)F)F)c1ccccc1)O)C
Standard InCHI:	InChI=1S/C33H38F2N4O3/c1-37(2)31(41)36-32(26-11-7-4-8-12-26)15-18-38(19-16-32)20-17-33(27-13-14-28(34)29(35)23-27)24-39(21-22-42-33)30(40)25-9-5-3-6-10-25/h3-14,23H,15-22,24H2,1-2H3,(H,36,41)
Standard InCHIKey:	QNLIUVLFRVYNCV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7793

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	161
0.1-0.2	917
0.2-0.3	3105
0.3-0.4	9274
0.4-0.5	11343
0.5-0.6	5770
0.6-0.7	320
0.7-0.8	0
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
Remote Similarity	0.6943	NPC285394
Remote Similarity	0.6871	NPC266425
Remote Similarity	0.678	NPC73644
Remote Similarity	0.6748	NPC44805
Remote Similarity	0.6748	NPC8761
Remote Similarity	0.6747	NPC316906
Remote Similarity	0.6737	NPC471195
Remote Similarity	0.6737	NPC471196
Remote Similarity	0.6736	NPC470787
Remote Similarity	0.6736	NPC472539
Remote Similarity	0.6736	NPC472540
Remote Similarity	0.6709	NPC26285
Remote Similarity	0.6703	NPC474041
Remote Similarity	0.6701	NPC472542
Remote Similarity	0.6701	NPC472541
Remote Similarity	0.6687	NPC157311
Remote Similarity	0.6685	NPC471651
Remote Similarity	0.6615	NPC36607
Remote Similarity	0.6606	NPC313663
Remote Similarity	0.6595	NPC475607
Remote Similarity	0.657	NPC135121
Remote Similarity	0.6559	NPC474081
Remote Similarity	0.6557	NPC476749
Remote Similarity	0.6556	NPC476750
Remote Similarity	0.6543	NPC136453
Remote Similarity	0.6541	NPC470548
Remote Similarity	0.6541	NPC475594
Remote Similarity	0.6522	NPC244425
Remote Similarity	0.6522	NPC15384
Remote Similarity	0.6503	NPC152850
Remote Similarity	0.6503	NPC105114
Remote Similarity	0.6503	NPC89923
Remote Similarity	0.6503	NPC71933
Remote Similarity	0.6503	NPC239990
Remote Similarity	0.6494	NPC254798
Remote Similarity	0.6489	NPC222524
Remote Similarity	0.6457	NPC223873
Remote Similarity	0.6453	NPC477217
Remote Similarity	0.6453	NPC201244
Remote Similarity	0.6453	NPC285192
Remote Similarity	0.6452	NPC159767
Remote Similarity	0.6452	NPC155506
Remote Similarity	0.645	NPC281104
Remote Similarity	0.6436	NPC475761
Remote Similarity	0.6429	NPC79465
Remote Similarity	0.6429	NPC293377
Remote Similarity	0.6429	NPC273907
Remote Similarity	0.6429	NPC189116
Remote Similarity	0.6429	NPC118099
Remote Similarity	0.6429	NPC475598
Remote Similarity	0.6429	NPC474811
Remote Similarity	0.6429	NPC473360
Remote Similarity	0.6429	NPC151706
Remote Similarity	0.6429	NPC476102
Remote Similarity	0.6429	NPC260045
Remote Similarity	0.6429	NPC474855
Remote Similarity	0.6429	NPC474787
Remote Similarity	0.6429	NPC76785
Remote Similarity	0.6429	NPC475318
Remote Similarity	0.6429	NPC9687
Remote Similarity	0.6429	NPC90194
Remote Similarity	0.6429	NPC49577
Remote Similarity	0.6425	NPC477998
Remote Similarity	0.6412	NPC471316
Remote Similarity	0.6411	NPC471198
Remote Similarity	0.6411	NPC248601
Remote Similarity	0.6402	NPC199738
Remote Similarity	0.6402	NPC210950
Remote Similarity	0.6394	NPC38964
Remote Similarity	0.6389	NPC319320
Remote Similarity	0.6389	NPC287757
Remote Similarity	0.638	NPC4974
Remote Similarity	0.6373	NPC473815
Remote Similarity	0.6364	NPC81092
Remote Similarity	0.6364	NPC111428
Remote Similarity	0.6364	NPC471197
Remote Similarity	0.6364	NPC473322
Remote Similarity	0.6364	NPC103605
Remote Similarity	0.6364	NPC469666
Remote Similarity	0.6358	NPC308197
Remote Similarity	0.6354	NPC471122
Remote Similarity	0.6354	NPC315542
Remote Similarity	0.6353	NPC77992
Remote Similarity	0.6344	NPC230611
Remote Similarity	0.6343	NPC9373
Remote Similarity	0.634	NPC327699
Remote Similarity	0.6339	NPC223207
Remote Similarity	0.6337	NPC295548
Remote Similarity	0.6337	NPC161069
Remote Similarity	0.6335	NPC314192
Remote Similarity	0.6333	NPC471649
Remote Similarity	0.6333	NPC82056
Remote Similarity	0.633	NPC475427
Remote Similarity	0.6328	NPC233702
Remote Similarity	0.6324	NPC66490
Remote Similarity	0.6316	NPC319645
Remote Similarity	0.631	NPC307640
Remote Similarity	0.6304	NPC471130
Remote Similarity	0.6304	NPC471771
Remote Similarity	0.6304	NPC471124
Remote Similarity	0.6304	NPC290755
Remote Similarity	0.6304	NPC304074
Remote Similarity	0.6294	NPC127741
Remote Similarity	0.6293	NPC270241
Remote Similarity	0.629	NPC30171
Remote Similarity	0.6287	NPC120251
Remote Similarity	0.6287	NPC255447
Remote Similarity	0.6284	NPC88970
Remote Similarity	0.628	NPC79698
Remote Similarity	0.6277	NPC164608
Remote Similarity	0.6277	NPC476227
Remote Similarity	0.6277	NPC473402
Remote Similarity	0.6275	NPC225400
Remote Similarity	0.6271	NPC242000
Remote Similarity	0.627	NPC473502
Remote Similarity	0.6269	NPC235194
Remote Similarity	0.6265	NPC213969
Remote Similarity	0.6265	NPC165726
Remote Similarity	0.6264	NPC209509
Remote Similarity	0.6256	NPC169387
Remote Similarity	0.6256	NPC477259
Remote Similarity	0.625	NPC138293
Remote Similarity	0.625	NPC113056
Remote Similarity	0.625	NPC257390
Remote Similarity	0.625	NPC246412
Remote Similarity	0.625	NPC470546
Remote Similarity	0.6244	NPC470786
Remote Similarity	0.6244	NPC472538
Remote Similarity	0.6244	NPC471155
Remote Similarity	0.6242	NPC470765
Remote Similarity	0.6224	NPC208890
Remote Similarity	0.6223	NPC306804
Remote Similarity	0.6223	NPC137627
Remote Similarity	0.6222	NPC123011
Remote Similarity	0.6222	NPC256689
Remote Similarity	0.6218	NPC294951
Remote Similarity	0.6216	NPC254700
Remote Similarity	0.6216	NPC253738
Remote Similarity	0.6205	NPC473220
Remote Similarity	0.6205	NPC470753
Remote Similarity	0.6205	NPC218323
Remote Similarity	0.6203	NPC33742
Remote Similarity	0.6203	NPC40234
Remote Similarity	0.62	NPC24228
Remote Similarity	0.6196	NPC289776
Remote Similarity	0.6196	NPC133470
Remote Similarity	0.6196	NPC191863
Remote Similarity	0.6194	NPC292758
Remote Similarity	0.6194	NPC65855
Remote Similarity	0.6193	NPC16188
Remote Similarity	0.6193	NPC138775
Remote Similarity	0.619	NPC279871
Remote Similarity	0.6188	NPC470545
Remote Similarity	0.6186	NPC322621
Remote Similarity	0.6185	NPC263493
Remote Similarity	0.6185	NPC269398
Remote Similarity	0.6183	NPC294516
Remote Similarity	0.6183	NPC472114
Remote Similarity	0.6183	NPC107938
Remote Similarity	0.6183	NPC472115
Remote Similarity	0.6178	NPC45037
Remote Similarity	0.6176	NPC474473
Remote Similarity	0.6175	NPC469243
Remote Similarity	0.6169	NPC473490
Remote Similarity	0.6169	NPC473558
Remote Similarity	0.6166	NPC99723
Remote Similarity	0.6163	NPC132636
Remote Similarity	0.6158	NPC471743
Remote Similarity	0.6158	NPC105717
Remote Similarity	0.6154	NPC473962
Remote Similarity	0.6154	NPC246079
Remote Similarity	0.6154	NPC276120
Remote Similarity	0.615	NPC477258
Remote Similarity	0.615	NPC321072
Remote Similarity	0.615	NPC215892
Remote Similarity	0.615	NPC242662
Remote Similarity	0.615	NPC191193
Remote Similarity	0.6149	NPC139326
Remote Similarity	0.6146	NPC32064
Remote Similarity	0.6146	NPC475685
Remote Similarity	0.6145	NPC65310
Remote Similarity	0.6144	NPC167336
Remote Similarity	0.6142	NPC240130
Remote Similarity	0.6142	NPC283207
Remote Similarity	0.6142	NPC61332
Remote Similarity	0.6142	NPC471623
Remote Similarity	0.6139	NPC35850
Remote Similarity	0.6139	NPC276949
Remote Similarity	0.6133	NPC119669
Remote Similarity	0.6127	NPC239762
Remote Similarity	0.6127	NPC153007
Remote Similarity	0.6127	NPC208170
Remote Similarity	0.6127	NPC163392
Remote Similarity	0.6127	NPC216149
Remote Similarity	0.6125	NPC470544
Remote Similarity	0.6119	NPC208553
Remote Similarity	0.6119	NPC181964
Remote Similarity	0.6119	NPC471606
Remote Similarity	0.6117	NPC469915
Remote Similarity	0.6111	NPC206211

Drug Structure

NPD7793 OpenBabel08211712032D 43 47 0 0 1 0 0 0 0 0999 V2000 -8.0349 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 2.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -2.3025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -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 -4.0385 -1.9198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 -1.6937 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 -0.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 2.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8637 -0.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 1.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.4483 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 2.3741 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 -0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 1.9914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 3.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 3.3656 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 -6.3029 0.6718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 0.6718 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.5221 4.9658 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 3.7483 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4368 1.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 1.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 1.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 N 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 -6.3029 -0.3282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 -0.8282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 25 2 0 0 0 0 10 25 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 38 1 0 0 0 0 19 38 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 29 1 0 0 0 0 24 33 1 0 0 0 0 24 39 1 0 0 0 0 25 30 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 39 1 0 0 0 0 30 40 2 0 0 0 0 31 36 2 3 0 0 0 31 37 1 0 0 0 0 31 41 1 0 0 0 0 32 36 1 0 0 0 0 33 42 1 0 0 0 0 41 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000232
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9810217
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.29
ALogP	-1.0504
MLogP	4.1
XLogP	8.22
HDA	7
HBD	1
Rotatable Bonds	14
TPSA	68.61
RO5 Violation	1