NPASS drugs

Drug Information

Drug ID:	NPD7587
Drug Name:
Molecular Formula:	C31H36N4O5
Canonical SMILES:	CCOC(CN1c2ccccc2[C@@](C1=O)(CC(=O)Nc1ccc(cc1)C)N=C(Nc1ccc(cc1)C)O)OCC
Standard InCHI:	InChI=1S/C31H36N4O5/c1-5-39-28(40-6-2)20-35-26-10-8-7-9-25(26)31(29(35)37,19-27(36)32-23-15-11-21(3)12-16-23)34-30(38)33-24-17-13-22(4)14-18-24/h7-18,28H,5-6,19-20H2,1-4H3,(H,32,36)(H2,33,34,38)/t31-/m1/s1
Standard InCHIKey:	KOLPMNSDISYEBU-WJOKGBTCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7587

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	175
0.1-0.2	1170
0.2-0.3	8284
0.3-0.4	15270
0.4-0.5	3702
0.5-0.6	1937
0.6-0.7	350
0.7-0.8	2
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	0.7119	NPC104345
Intermediate Similarity	0.7005	NPC11149
Remote Similarity	0.6898	NPC14849
Remote Similarity	0.6889	NPC276085
Remote Similarity	0.6862	NPC147298
Remote Similarity	0.6862	NPC131450
Remote Similarity	0.6862	NPC182057
Remote Similarity	0.6854	NPC295021
Remote Similarity	0.6847	NPC285192
Remote Similarity	0.6833	NPC222029
Remote Similarity	0.6828	NPC242269
Remote Similarity	0.6802	NPC470301
Remote Similarity	0.6794	NPC471198
Remote Similarity	0.6791	NPC328611
Remote Similarity	0.6784	NPC106118
Remote Similarity	0.6746	NPC471197
Remote Similarity	0.6742	NPC66936
Remote Similarity	0.6725	NPC287358
Remote Similarity	0.6718	NPC473298
Remote Similarity	0.6717	NPC470787
Remote Similarity	0.6717	NPC472540
Remote Similarity	0.6717	NPC472539
Remote Similarity	0.6705	NPC2823
Remote Similarity	0.6703	NPC214960
Remote Similarity	0.6703	NPC154478
Remote Similarity	0.6703	NPC279527
Remote Similarity	0.6686	NPC83214
Remote Similarity	0.6685	NPC84317
Remote Similarity	0.6685	NPC138293
Remote Similarity	0.6685	NPC473329
Remote Similarity	0.6685	NPC113056
Remote Similarity	0.6684	NPC276430
Remote Similarity	0.6684	NPC475094
Remote Similarity	0.6684	NPC474041
Remote Similarity	0.6683	NPC472541
Remote Similarity	0.6683	NPC270241
Remote Similarity	0.6683	NPC472542
Remote Similarity	0.6667	NPC225400
Remote Similarity	0.6667	NPC472102
Remote Similarity	0.6667	NPC475607
Remote Similarity	0.6667	NPC309531
Remote Similarity	0.6649	NPC285622
Remote Similarity	0.6648	NPC113946
Remote Similarity	0.6647	NPC162417
Remote Similarity	0.6647	NPC207554
Remote Similarity	0.6647	NPC316104
Remote Similarity	0.6634	NPC471155
Remote Similarity	0.6634	NPC470786
Remote Similarity	0.6634	NPC472538
Remote Similarity	0.6633	NPC128582
Remote Similarity	0.6632	NPC474081
Remote Similarity	0.663	NPC282339
Remote Similarity	0.663	NPC99632
Remote Similarity	0.6615	NPC473815
Remote Similarity	0.6614	NPC248862
Remote Similarity	0.6614	NPC475594
Remote Similarity	0.661	NPC324445
Remote Similarity	0.6609	NPC471164
Remote Similarity	0.6608	NPC300299
Remote Similarity	0.6598	NPC307396
Remote Similarity	0.6598	NPC133003
Remote Similarity	0.6588	NPC244425
Remote Similarity	0.6588	NPC15384
Remote Similarity	0.6576	NPC68650
Remote Similarity	0.6576	NPC225319
Remote Similarity	0.6571	NPC478157
Remote Similarity	0.657	NPC478158
Remote Similarity	0.6562	NPC91179
Remote Similarity	0.6561	NPC177261
Remote Similarity	0.6557	NPC248601
Remote Similarity	0.6546	NPC21429
Remote Similarity	0.6543	NPC472118
Remote Similarity	0.6541	NPC469741
Remote Similarity	0.6527	NPC322433
Remote Similarity	0.6524	NPC54744
Remote Similarity	0.6517	NPC471199
Remote Similarity	0.651	NPC475761
Remote Similarity	0.6505	NPC328270
Remote Similarity	0.6505	NPC189116
Remote Similarity	0.6494	NPC469560
Remote Similarity	0.648	NPC254798
Remote Similarity	0.6477	NPC88110
Remote Similarity	0.6474	NPC161861
Remote Similarity	0.6474	NPC471123
Remote Similarity	0.6471	NPC472106
Remote Similarity	0.6464	NPC314223
Remote Similarity	0.6452	NPC472120
Remote Similarity	0.6452	NPC472101
Remote Similarity	0.6447	NPC181928
Remote Similarity	0.6437	NPC132636
Remote Similarity	0.6436	NPC90967
Remote Similarity	0.6433	NPC207428
Remote Similarity	0.6429	NPC52262
Remote Similarity	0.6425	NPC11126
Remote Similarity	0.6425	NPC471191
Remote Similarity	0.6421	NPC355
Remote Similarity	0.6414	NPC284706
Remote Similarity	0.6408	NPC295548
Remote Similarity	0.6402	NPC281049
Remote Similarity	0.6398	NPC6865
Remote Similarity	0.6398	NPC153980
Remote Similarity	0.6396	NPC94752
Remote Similarity	0.6392	NPC475685
Remote Similarity	0.6385	NPC471192
Remote Similarity	0.6378	NPC61013
Remote Similarity	0.6378	NPC228835
Remote Similarity	0.6378	NPC123241
Remote Similarity	0.6377	NPC473376
Remote Similarity	0.6364	NPC176983
Remote Similarity	0.6364	NPC315051
Remote Similarity	0.6364	NPC293458
Remote Similarity	0.6364	NPC472117
Remote Similarity	0.6354	NPC470548
Remote Similarity	0.6353	NPC473322
Remote Similarity	0.6351	NPC72956
Remote Similarity	0.6349	NPC472114
Remote Similarity	0.6349	NPC472115
Remote Similarity	0.6345	NPC99939
Remote Similarity	0.6345	NPC308931
Remote Similarity	0.6344	NPC193410
Remote Similarity	0.6344	NPC36495
Remote Similarity	0.634	NPC6974
Remote Similarity	0.6339	NPC117032
Remote Similarity	0.6337	NPC34717
Remote Similarity	0.6328	NPC161069
Remote Similarity	0.6328	NPC22082
Remote Similarity	0.6328	NPC186284
Remote Similarity	0.6327	NPC470205
Remote Similarity	0.6327	NPC477159
Remote Similarity	0.6321	NPC471194
Remote Similarity	0.6321	NPC471193
Remote Similarity	0.6316	NPC54420
Remote Similarity	0.6313	NPC314186
Remote Similarity	0.6313	NPC17273
Remote Similarity	0.6313	NPC135601
Remote Similarity	0.6313	NPC141612
Remote Similarity	0.631	NPC201424
Remote Similarity	0.631	NPC248117
Remote Similarity	0.6308	NPC286994
Remote Similarity	0.6303	NPC226143
Remote Similarity	0.6302	NPC96901
Remote Similarity	0.63	NPC324091
Remote Similarity	0.63	NPC471196
Remote Similarity	0.63	NPC471195
Remote Similarity	0.6296	NPC471124
Remote Similarity	0.6281	NPC14994
Remote Similarity	0.628	NPC471436
Remote Similarity	0.6277	NPC286871
Remote Similarity	0.6277	NPC476231
Remote Similarity	0.6271	NPC130251
Remote Similarity	0.6264	NPC109787
Remote Similarity	0.6263	NPC259626
Remote Similarity	0.6257	NPC209389
Remote Similarity	0.6257	NPC471122
Remote Similarity	0.6256	NPC162860
Remote Similarity	0.6256	NPC64216
Remote Similarity	0.6256	NPC294693
Remote Similarity	0.625	NPC477179
Remote Similarity	0.625	NPC254698
Remote Similarity	0.6245	NPC472846
Remote Similarity	0.6244	NPC470317
Remote Similarity	0.6244	NPC75634
Remote Similarity	0.6244	NPC159963
Remote Similarity	0.6243	NPC21174
Remote Similarity	0.6243	NPC271797
Remote Similarity	0.6237	NPC29285
Remote Similarity	0.6236	NPC301760
Remote Similarity	0.623	NPC167724
Remote Similarity	0.623	NPC224970
Remote Similarity	0.623	NPC223595
Remote Similarity	0.623	NPC475248
Remote Similarity	0.623	NPC63047
Remote Similarity	0.6227	NPC19170
Remote Similarity	0.6224	NPC469896
Remote Similarity	0.6223	NPC474058
Remote Similarity	0.6222	NPC136002
Remote Similarity	0.6221	NPC187231
Remote Similarity	0.6221	NPC472245
Remote Similarity	0.622	NPC477180
Remote Similarity	0.622	NPC477181
Remote Similarity	0.622	NPC254850
Remote Similarity	0.622	NPC477178
Remote Similarity	0.6219	NPC313293
Remote Similarity	0.6216	NPC478076
Remote Similarity	0.6216	NPC191382
Remote Similarity	0.6216	NPC56109
Remote Similarity	0.6212	NPC2933
Remote Similarity	0.6212	NPC97584
Remote Similarity	0.6211	NPC471130
Remote Similarity	0.621	NPC312942
Remote Similarity	0.621	NPC327095
Remote Similarity	0.6209	NPC471945
Remote Similarity	0.6209	NPC471950
Remote Similarity	0.6209	NPC470491
Remote Similarity	0.6209	NPC475259
Remote Similarity	0.6205	NPC89987
Remote Similarity	0.6205	NPC186669
Remote Similarity	0.62	NPC17059
Remote Similarity	0.619	NPC253667
Remote Similarity	0.619	NPC477174

Drug Structure

NPD7587 OpenBabel08211712022D 43 46 0 0 1 0 0 0 0 0999 V2000 -3.2695 -1.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2731 -2.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -3.0973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3023 1.7991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 0.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7784 0.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 4.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 5.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 5.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4148 1.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1023 -0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 5.4639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 0.0809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0244 4.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 0.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 3.0171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6895 -1.5486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 1.0596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 1.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1768 3.9958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 1.5490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1768 2.0384 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 2.0244 2.5277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 0.4514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 0.0809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -1.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3293 4.4852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 2.5277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 -0.4084 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 21 1 0 0 0 0 4 22 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 35 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 35 1 0 0 0 0 27 32 1 0 0 0 0 27 36 2 0 0 0 0 28 39 1 0 0 0 0 28 40 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 29 37 2 0 0 0 0 30 33 1 0 0 0 0 30 34 2 3 0 0 0 30 38 1 0 0 0 0 31 19 1 6 0 0 0 31 34 1 0 0 0 0 32 41 1 0 0 0 0 33 42 1 0 0 0 0 38 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000633
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9807431
ChEBI
CAS Number

Drug Properties

Molecular Weight	544.27
ALogP	0.2308
MLogP	3.88
XLogP	7.024
HDA	9
HBD	3
Rotatable Bonds	18
TPSA	112.49
RO5 Violation	2