NPASS drugs

Drug Information

Drug ID:	NPD8172
Drug Name:	Soblidotin
Molecular Formula:	C39H67N5O6
Canonical SMILES:	CC[C@H]([C@H](N(C(=O)[C@H](C(C)C)N=C([C@H](N(C)C)C(C)C)O)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=NCCc1ccccc1)O)C)OC)OC)C
Standard InCHI:	InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28-,30+,31-,33+,34-,35+,36-/m1/s1
Standard InCHIKey:	DZMVCVHATYROOS-GMVCSKOMSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8172

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	94
0.1-0.2	559
0.2-0.3	1863
0.3-0.4	10110
0.4-0.5	15016
0.5-0.6	2534
0.6-0.7	454
0.7-0.8	180
0.8-0.85	52
0.85-0.9	27
0.9-0.95	1
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
High Similarity	0.9	NPC162104
High Similarity	0.8947	NPC248283
High Similarity	0.8906	NPC6975
High Similarity	0.8906	NPC46427
High Similarity	0.8905	NPC476978
High Similarity	0.8872	NPC287401
High Similarity	0.8841	NPC5620
High Similarity	0.8828	NPC252878
High Similarity	0.8819	NPC200964
High Similarity	0.8815	NPC471265
High Similarity	0.8815	NPC471264
High Similarity	0.8759	NPC269398
High Similarity	0.8759	NPC263493
High Similarity	0.875	NPC202521
High Similarity	0.875	NPC476133
High Similarity	0.875	NPC92784
High Similarity	0.875	NPC178662
High Similarity	0.875	NPC98424
High Similarity	0.875	NPC470884
High Similarity	0.8723	NPC2501
High Similarity	0.8705	NPC209509
High Similarity	0.8696	NPC161069
High Similarity	0.8672	NPC476990
High Similarity	0.8636	NPC319766
High Similarity	0.8592	NPC129666
High Similarity	0.8582	NPC130309
High Similarity	0.8542	NPC122590
High Similarity	0.85	NPC52748
Intermediate Similarity	0.8451	NPC138775
Intermediate Similarity	0.8444	NPC255447
Intermediate Similarity	0.844	NPC316008
Intermediate Similarity	0.844	NPC313867
Intermediate Similarity	0.8435	NPC197743
Intermediate Similarity	0.8435	NPC297145
Intermediate Similarity	0.8417	NPC163392
Intermediate Similarity	0.8417	NPC239762
Intermediate Similarity	0.838	NPC314358
Intermediate Similarity	0.8369	NPC315283
Intermediate Similarity	0.8369	NPC314388
Intermediate Similarity	0.8333	NPC175726
Intermediate Similarity	0.8333	NPC474082
Intermediate Similarity	0.8322	NPC145113
Intermediate Similarity	0.8322	NPC329761
Intermediate Similarity	0.8322	NPC225648
Intermediate Similarity	0.8298	NPC139326
Intermediate Similarity	0.8296	NPC473322
Intermediate Similarity	0.8286	NPC46098
Intermediate Similarity	0.8286	NPC307357
Intermediate Similarity	0.8286	NPC268841
Intermediate Similarity	0.8264	NPC471820
Intermediate Similarity	0.8264	NPC471821
Intermediate Similarity	0.8264	NPC240848
Intermediate Similarity	0.8252	NPC262077
Intermediate Similarity	0.8235	NPC200589
Intermediate Similarity	0.8231	NPC470546
Intermediate Similarity	0.8209	NPC101719
Intermediate Similarity	0.8207	NPC283783
Intermediate Similarity	0.8169	NPC176226
Intermediate Similarity	0.8162	NPC111428
Intermediate Similarity	0.8156	NPC476259
Intermediate Similarity	0.8154	NPC470545
Intermediate Similarity	0.8134	NPC222466
Intermediate Similarity	0.8106	NPC478014
Intermediate Similarity	0.8106	NPC478016
Intermediate Similarity	0.8106	NPC478015
Intermediate Similarity	0.8102	NPC300315
Intermediate Similarity	0.8099	NPC469427
Intermediate Similarity	0.8099	NPC469426
Intermediate Similarity	0.8092	NPC310467
Intermediate Similarity	0.8077	NPC285926
Intermediate Similarity	0.8077	NPC470544
Intermediate Similarity	0.8077	NPC315276
Intermediate Similarity	0.8077	NPC14672
Intermediate Similarity	0.8056	NPC315266
Intermediate Similarity	0.8042	NPC197682
Intermediate Similarity	0.8027	NPC475168
Intermediate Similarity	0.8027	NPC7817
Intermediate Similarity	0.8026	NPC73655
Intermediate Similarity	0.8015	NPC169328
Intermediate Similarity	0.8014	NPC68865
Intermediate Similarity	0.7972	NPC168113
Intermediate Similarity	0.7945	NPC135121
Intermediate Similarity	0.7931	NPC322878
Intermediate Similarity	0.7923	NPC33742
Intermediate Similarity	0.7919	NPC473341
Intermediate Similarity	0.7891	NPC105717
Intermediate Similarity	0.7887	NPC127741
Intermediate Similarity	0.7872	NPC141050
Intermediate Similarity	0.7867	NPC470902
Intermediate Similarity	0.7846	NPC276949
Intermediate Similarity	0.7846	NPC35850
Intermediate Similarity	0.7823	NPC16188
Intermediate Similarity	0.7808	NPC201244
Intermediate Similarity	0.7808	NPC477217
Intermediate Similarity	0.7803	NPC239357
Intermediate Similarity	0.7799	NPC477462
Intermediate Similarity	0.7785	NPC473491
Intermediate Similarity	0.773	NPC246079
Intermediate Similarity	0.7697	NPC244509
Intermediate Similarity	0.7688	NPC26108
Intermediate Similarity	0.7682	NPC286551
Intermediate Similarity	0.7682	NPC262166
Intermediate Similarity	0.7671	NPC77905
Intermediate Similarity	0.7647	NPC71684
Intermediate Similarity	0.7628	NPC471053
Intermediate Similarity	0.7628	NPC471051
Intermediate Similarity	0.7628	NPC471052
Intermediate Similarity	0.7625	NPC137627
Intermediate Similarity	0.761	NPC475204
Intermediate Similarity	0.761	NPC475123
Intermediate Similarity	0.7609	NPC22746
Intermediate Similarity	0.7586	NPC89489
Intermediate Similarity	0.7574	NPC477061
Intermediate Similarity	0.7574	NPC45777
Intermediate Similarity	0.7574	NPC80150
Intermediate Similarity	0.7568	NPC471680
Intermediate Similarity	0.7566	NPC202198
Intermediate Similarity	0.7566	NPC56685
Intermediate Similarity	0.7562	NPC328494
Intermediate Similarity	0.7556	NPC237420
Intermediate Similarity	0.7548	NPC469898
Intermediate Similarity	0.7548	NPC244336
Intermediate Similarity	0.7548	NPC1390
Intermediate Similarity	0.7548	NPC62104
Intermediate Similarity	0.7546	NPC475421
Intermediate Similarity	0.7532	NPC254700
Intermediate Similarity	0.7518	NPC469666
Intermediate Similarity	0.75	NPC471527
Intermediate Similarity	0.75	NPC469901
Intermediate Similarity	0.7483	NPC476989
Intermediate Similarity	0.7469	NPC471165
Intermediate Similarity	0.7469	NPC136797
Intermediate Similarity	0.7466	NPC132636
Intermediate Similarity	0.7463	NPC188010
Intermediate Similarity	0.7448	NPC76785
Intermediate Similarity	0.7448	NPC9687
Intermediate Similarity	0.7448	NPC474787
Intermediate Similarity	0.7448	NPC49577
Intermediate Similarity	0.7448	NPC260045
Intermediate Similarity	0.7448	NPC474811
Intermediate Similarity	0.7448	NPC151706
Intermediate Similarity	0.7448	NPC475598
Intermediate Similarity	0.7448	NPC79465
Intermediate Similarity	0.7448	NPC475318
Intermediate Similarity	0.7448	NPC476102
Intermediate Similarity	0.7448	NPC90194
Intermediate Similarity	0.7448	NPC474855
Intermediate Similarity	0.7448	NPC273907
Intermediate Similarity	0.7448	NPC293377
Intermediate Similarity	0.7448	NPC118099
Intermediate Similarity	0.7445	NPC190663
Intermediate Similarity	0.7438	NPC473000
Intermediate Similarity	0.7429	NPC47667
Intermediate Similarity	0.741	NPC470903
Intermediate Similarity	0.741	NPC470112
Intermediate Similarity	0.741	NPC167763
Intermediate Similarity	0.7386	NPC233702
Intermediate Similarity	0.7386	NPC300443
Intermediate Similarity	0.7384	NPC239660
Intermediate Similarity	0.7384	NPC106235
Intermediate Similarity	0.7375	NPC294516
Intermediate Similarity	0.7375	NPC107938
Intermediate Similarity	0.7372	NPC324850
Intermediate Similarity	0.7362	NPC318930
Intermediate Similarity	0.7362	NPC155506
Intermediate Similarity	0.7362	NPC476227
Intermediate Similarity	0.7362	NPC159767
Intermediate Similarity	0.7362	NPC317362
Intermediate Similarity	0.7358	NPC22883
Intermediate Similarity	0.7358	NPC5719
Intermediate Similarity	0.7358	NPC210377
Intermediate Similarity	0.7358	NPC217804
Intermediate Similarity	0.7358	NPC472923
Intermediate Similarity	0.7355	NPC476268
Intermediate Similarity	0.7355	NPC469903
Intermediate Similarity	0.7347	NPC242159
Intermediate Similarity	0.7347	NPC313694
Intermediate Similarity	0.7343	NPC69496
Intermediate Similarity	0.7342	NPC241794
Intermediate Similarity	0.7338	NPC213126
Intermediate Similarity	0.7338	NPC84281
Intermediate Similarity	0.7338	NPC261934
Intermediate Similarity	0.7338	NPC169485
Intermediate Similarity	0.7338	NPC291027
Intermediate Similarity	0.7338	NPC317474
Intermediate Similarity	0.7338	NPC5194
Intermediate Similarity	0.7338	NPC160493
Intermediate Similarity	0.7324	NPC239990
Intermediate Similarity	0.7324	NPC89923
Intermediate Similarity	0.7324	NPC152850
Intermediate Similarity	0.7324	NPC105114
Intermediate Similarity	0.7324	NPC71933
Intermediate Similarity	0.7321	NPC299806
Intermediate Similarity	0.7317	NPC469900
Intermediate Similarity	0.7312	NPC15068
Intermediate Similarity	0.731	NPC245836
Intermediate Similarity	0.731	NPC233910
Intermediate Similarity	0.7301	NPC306804
Intermediate Similarity	0.7287	NPC88267
Intermediate Similarity	0.7287	NPC113326

Drug Structure

NPD8172 OpenBabel08211713002D 52 53 0 0 1 0 0 0 0 0999 V2000 -4.7553 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -4.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 -6.4869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 -7.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -7.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -6.5891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -4.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 -3.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 -2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0121 -2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9417 -5.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -7.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -1.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9757 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3669 -2.2653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -5.1998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4467 -6.2290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3179 -2.5743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 -5.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 -4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 -5.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -5.9200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 -3.5525 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 0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -4.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -3.9126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 -2.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8626 -4.2727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 8 42 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 29 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 40 1 0 0 0 0 23 44 1 0 0 0 0 24 32 1 0 0 0 0 27 6 1 1 0 0 0 27 35 1 0 0 0 0 28 7 1 1 0 0 0 28 36 1 0 0 0 0 28 37 1 0 0 0 0 30 36 1 1 0 0 0 30 44 1 0 0 0 0 31 24 1 1 0 0 0 31 35 1 0 0 0 0 31 49 1 0 0 0 0 32 44 1 0 0 0 0 32 45 2 0 0 0 0 33 25 1 1 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 34 26 1 6 0 0 0 34 38 1 0 0 0 0 34 42 1 0 0 0 0 35 43 1 1 0 0 0 36 50 1 1 0 0 0 37 40 2 3 0 0 0 37 46 1 0 0 0 0 38 41 2 3 0 0 0 38 47 1 0 0 0 0 39 43 1 0 0 0 0 39 48 2 0 0 0 0 46 51 1 0 0 0 0 47 52 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	701.51
ALogP	-0.8814
MLogP	4.54
XLogP	6.213
HDA	11
HBD	2
Rotatable Bonds	36
TPSA	127.5
RO5 Violation	3