NPASS drugs

Drug Information

Drug ID:	NPD7908
Drug Name:	SC-56525
Molecular Formula:	C34H54N4O6S
Canonical SMILES:	C#CC[C@@H](C(=N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)O)N=C([C@@H](CS(=O)(=O)N1CCN(CC1)C)Cc1ccccc1)O
Standard InCHI:	InChI=1S/C34H54N4O6S/c1-5-12-29(34(42)36-30(23-27-15-10-7-11-16-27)32(40)31(39)21-25(2)3)35-33(41)28(22-26-13-8-6-9-14-26)24-45(43,44)38-19-17-37(4)18-20-38/h1,6,8-9,13-14,25,27-32,39-40H,7,10-12,15-24H2,2-4H3,(H,35,41)(H,36,42)/t28-,29+,30+,31+,32-/m1/s1
Standard InCHIKey:	ZVLHGEQXIOFKRQ-GCIGRYLYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7908

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	90
0.1-0.2	713
0.2-0.3	2418
0.3-0.4	13862
0.4-0.5	11969
0.5-0.6	1570
0.6-0.7	254
0.7-0.8	14
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	0.752	NPC224610
Intermediate Similarity	0.752	NPC88267
Intermediate Similarity	0.752	NPC113326
Intermediate Similarity	0.752	NPC194390
Intermediate Similarity	0.7313	NPC254088
Intermediate Similarity	0.719	NPC286551
Intermediate Similarity	0.7177	NPC475439
Intermediate Similarity	0.7177	NPC473501
Intermediate Similarity	0.7122	NPC46427
Intermediate Similarity	0.7097	NPC25565
Intermediate Similarity	0.705	NPC252878
Intermediate Similarity	0.7042	NPC319766
Intermediate Similarity	0.7021	NPC101719
Intermediate Similarity	0.7007	NPC470546
Remote Similarity	0.6985	NPC470544
Remote Similarity	0.697	NPC292758
Remote Similarity	0.697	NPC65855
Remote Similarity	0.695	NPC222466
Remote Similarity	0.6934	NPC470545
Remote Similarity	0.6933	NPC139326
Remote Similarity	0.6928	NPC105717
Remote Similarity	0.6906	NPC476990
Remote Similarity	0.6906	NPC477061
Remote Similarity	0.6906	NPC45777
Remote Similarity	0.6892	NPC127741
Remote Similarity	0.6884	NPC237420
Remote Similarity	0.6884	NPC314992
Remote Similarity	0.6879	NPC35996
Remote Similarity	0.6863	NPC138775
Remote Similarity	0.6861	NPC2265
Remote Similarity	0.6857	NPC202521
Remote Similarity	0.6842	NPC322878
Remote Similarity	0.6831	NPC22746
Remote Similarity	0.6828	NPC300315
Remote Similarity	0.6813	NPC471527
Remote Similarity	0.6803	NPC287401
Remote Similarity	0.68	NPC476259
Remote Similarity	0.68	NPC239762
Remote Similarity	0.68	NPC163392
Remote Similarity	0.6786	NPC478014
Remote Similarity	0.6786	NPC478015
Remote Similarity	0.6786	NPC478016
Remote Similarity	0.6783	NPC47667
Remote Similarity	0.6772	NPC311242
Remote Similarity	0.6763	NPC310467
Remote Similarity	0.6761	NPC6975
Remote Similarity	0.6746	NPC303045
Remote Similarity	0.6746	NPC58674
Remote Similarity	0.6746	NPC161972
Remote Similarity	0.6691	NPC169328
Remote Similarity	0.6645	NPC225648
Remote Similarity	0.6645	NPC329761
Remote Similarity	0.6645	NPC168113
Remote Similarity	0.6644	NPC473322
Remote Similarity	0.6626	NPC471051
Remote Similarity	0.6626	NPC471053
Remote Similarity	0.6626	NPC471052
Remote Similarity	0.6623	NPC315266
Remote Similarity	0.6622	NPC246079
Remote Similarity	0.6601	NPC161069
Remote Similarity	0.6601	NPC197682
Remote Similarity	0.6601	NPC176226
Remote Similarity	0.6561	NPC129666
Remote Similarity	0.6556	NPC68865
Remote Similarity	0.6556	NPC471264
Remote Similarity	0.6556	NPC471265
Remote Similarity	0.6554	NPC130309
Remote Similarity	0.6554	NPC255447
Remote Similarity	0.6541	NPC122590
Remote Similarity	0.6536	NPC263493
Remote Similarity	0.6536	NPC269398
Remote Similarity	0.6531	NPC111428
Remote Similarity	0.6531	NPC469666
Remote Similarity	0.6531	NPC295478
Remote Similarity	0.6522	NPC1986
Remote Similarity	0.6522	NPC474544
Remote Similarity	0.6516	NPC209509
Remote Similarity	0.6508	NPC226438
Remote Similarity	0.6507	NPC278097
Remote Similarity	0.6503	NPC71684
Remote Similarity	0.65	NPC239357
Remote Similarity	0.6471	NPC46098
Remote Similarity	0.6471	NPC268841
Remote Similarity	0.6471	NPC307357
Remote Similarity	0.6456	NPC2501
Remote Similarity	0.6452	NPC476978
Remote Similarity	0.6438	NPC473341
Remote Similarity	0.6434	NPC200964
Remote Similarity	0.6434	NPC190663
Remote Similarity	0.6433	NPC135121
Remote Similarity	0.6429	NPC469427
Remote Similarity	0.6429	NPC469426
Remote Similarity	0.6429	NPC172128
Remote Similarity	0.6429	NPC188010
Remote Similarity	0.6424	NPC132847
Remote Similarity	0.6418	NPC211551
Remote Similarity	0.6386	NPC210377
Remote Similarity	0.6386	NPC217804
Remote Similarity	0.6386	NPC5719
Remote Similarity	0.6386	NPC22883
Remote Similarity	0.6375	NPC162104
Remote Similarity	0.637	NPC307020
Remote Similarity	0.6369	NPC262077
Remote Similarity	0.6364	NPC73655
Remote Similarity	0.6357	NPC33742
Remote Similarity	0.6352	NPC283783
Remote Similarity	0.6346	NPC52748
Remote Similarity	0.6345	NPC160493
Remote Similarity	0.6341	NPC62104
Remote Similarity	0.6341	NPC1390
Remote Similarity	0.6331	NPC474584
Remote Similarity	0.6331	NPC273814
Remote Similarity	0.6327	NPC474847
Remote Similarity	0.6316	NPC248283
Remote Similarity	0.6312	NPC101139
Remote Similarity	0.6312	NPC473491
Remote Similarity	0.6312	NPC317254
Remote Similarity	0.631	NPC63040
Remote Similarity	0.6309	NPC40488
Remote Similarity	0.6306	NPC5620
Remote Similarity	0.6306	NPC201244
Remote Similarity	0.6306	NPC477217
Remote Similarity	0.6306	NPC471680
Remote Similarity	0.6301	NPC474082
Remote Similarity	0.6301	NPC175726
Remote Similarity	0.6299	NPC209764
Remote Similarity	0.6299	NPC121872
Remote Similarity	0.6299	NPC141139
Remote Similarity	0.6299	NPC98424
Remote Similarity	0.6299	NPC74936
Remote Similarity	0.6299	NPC89489
Remote Similarity	0.6299	NPC92784
Remote Similarity	0.6299	NPC476133
Remote Similarity	0.6299	NPC471307
Remote Similarity	0.6299	NPC178662
Remote Similarity	0.6299	NPC78041
Remote Similarity	0.6299	NPC470884
Remote Similarity	0.6299	NPC159178
Remote Similarity	0.6286	NPC276949
Remote Similarity	0.6286	NPC35850
Remote Similarity	0.6282	NPC168861
Remote Similarity	0.628	NPC197743
Remote Similarity	0.628	NPC297145
Remote Similarity	0.6267	NPC200589
Remote Similarity	0.6266	NPC314114
Remote Similarity	0.6259	NPC285394
Remote Similarity	0.6259	NPC476241
Remote Similarity	0.6259	NPC476260
Remote Similarity	0.6258	NPC476268
Remote Similarity	0.625	NPC15068
Remote Similarity	0.6242	NPC287757
Remote Similarity	0.6242	NPC319320
Remote Similarity	0.6241	NPC228400
Remote Similarity	0.6241	NPC214200
Remote Similarity	0.6241	NPC469457
Remote Similarity	0.6234	NPC64205
Remote Similarity	0.6234	NPC175870
Remote Similarity	0.6233	NPC291027
Remote Similarity	0.6233	NPC84281
Remote Similarity	0.6233	NPC169485
Remote Similarity	0.6233	NPC213126
Remote Similarity	0.6233	NPC317474
Remote Similarity	0.6229	NPC476321
Remote Similarity	0.6221	NPC317362
Remote Similarity	0.6221	NPC317725
Remote Similarity	0.6221	NPC473354
Remote Similarity	0.6221	NPC318930
Remote Similarity	0.6221	NPC476227
Remote Similarity	0.6221	NPC326407
Remote Similarity	0.622	NPC470877
Remote Similarity	0.6218	NPC476989
Remote Similarity	0.6216	NPC476125
Remote Similarity	0.6216	NPC476179
Remote Similarity	0.6216	NPC477248
Remote Similarity	0.6216	NPC477249
Remote Similarity	0.6211	NPC475168
Remote Similarity	0.6211	NPC7817
Remote Similarity	0.6209	NPC228511
Remote Similarity	0.6209	NPC141050
Remote Similarity	0.6207	NPC476183
Remote Similarity	0.6194	NPC132636
Remote Similarity	0.6193	NPC471526
Remote Similarity	0.619	NPC472415
Remote Similarity	0.6188	NPC471820
Remote Similarity	0.6188	NPC471821
Remote Similarity	0.6185	NPC50016
Remote Similarity	0.6184	NPC325479
Remote Similarity	0.6184	NPC246913
Remote Similarity	0.6172	NPC316108
Remote Similarity	0.6169	NPC279045
Remote Similarity	0.6169	NPC113325
Remote Similarity	0.6164	NPC476184
Remote Similarity	0.6164	NPC476281
Remote Similarity	0.6164	NPC314358
Remote Similarity	0.6163	NPC273755
Remote Similarity	0.6159	NPC69496
Remote Similarity	0.6154	NPC471309
Remote Similarity	0.6149	NPC245974
Remote Similarity	0.6144	NPC313663
Remote Similarity	0.614	NPC40234

Drug Structure

NPD7908 OpenBabel08211712032D 49 51 0 0 1 0 0 0 0 0999 V2000 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 7.0000 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 -4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 2.5981 8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 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 3.4641 7.0000 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 6.9282 6.0000 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 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3301 5.5000 0.0000 C 0 0 2 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 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 3 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 13 26 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 27 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 45 1 0 0 0 0 28 22 1 6 0 0 0 28 33 1 0 0 0 0 29 12 1 1 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 30 23 1 1 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 31 21 1 1 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 6 0 0 0 33 35 2 3 0 0 0 33 41 1 0 0 0 0 34 36 2 3 0 0 0 34 42 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 45 2 0 0 0 0 44 45 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010999
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	646.38
ALogP	-0.8382
MLogP	3.99
XLogP	6.475
HDA	10
HBD	4
Rotatable Bonds	23
TPSA	154.64
RO5 Violation	2