NPASS drugs

Drug Information

Drug ID:	NPD8038
Drug Name:	Davunetide (Intranasal Spray), Allon; Davunetide
Molecular Formula:	C36H60N10O12
Canonical SMILES:	OC[C@@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H](C(=O)O)CCC(=N)O)O)[C@H](CC)C)O)N=C([C@H](C(C)C)N=C([C@@H]1CCCN1C(=O)[C@@H](N=C([C@H](CC(=N)O)N)O)C)O)O
Standard InCHI:	InChI=1S/C36H60N10O12/c1-6-18(4)28(35(56)46-14-8-9-23(46)31(52)41-21(36(57)58)11-12-25(38)48)44-30(51)22(16-47)42-33(54)27(17(2)3)43-32(53)24-10-7-13-45(24)34(55)19(5)40-29(50)20(37)15-26(39)49/h17-24,27-28,47H,6-16,37H2,1-5H3,(H2,38,48)(H2,39,49)(H,40,50)(H,41,52)(H,42,54)(H,43,53)(H,44,51)(H,57,58)/t18-,19-,20-,21-,22-,23-,24-,27-,28-/m0/s1
Standard InCHIKey:	DWLTUUXCVGVRAV-XWRHUKJGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8038

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	145
0.1-0.2	8335
0.2-0.3	15913
0.3-0.4	5050
0.4-0.5	1021
0.5-0.6	322
0.6-0.7	75
0.7-0.8	26
0.8-0.85	3
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	0.8333	NPC241394
Intermediate Similarity	0.8235	NPC128303
Intermediate Similarity	0.8022	NPC476302
Intermediate Similarity	0.7935	NPC53858
Intermediate Similarity	0.7935	NPC84128
Intermediate Similarity	0.7912	NPC476156
Intermediate Similarity	0.7912	NPC476117
Intermediate Similarity	0.7912	NPC476243
Intermediate Similarity	0.7912	NPC476137
Intermediate Similarity	0.7802	NPC31756
Intermediate Similarity	0.7789	NPC477539
Intermediate Similarity	0.7755	NPC477538
Intermediate Similarity	0.7732	NPC275715
Intermediate Similarity	0.7636	NPC63191
Intermediate Similarity	0.7636	NPC471202
Intermediate Similarity	0.7634	NPC475542
Intermediate Similarity	0.7611	NPC469899
Intermediate Similarity	0.7573	NPC475440
Intermediate Similarity	0.7549	NPC473597
Intermediate Similarity	0.7327	NPC173763
Intermediate Similarity	0.7327	NPC62263
Intermediate Similarity	0.7327	NPC471098
Intermediate Similarity	0.73	NPC474593
Intermediate Similarity	0.73	NPC475801
Intermediate Similarity	0.7234	NPC312315
Intermediate Similarity	0.7228	NPC474576
Intermediate Similarity	0.7156	NPC475637
Intermediate Similarity	0.7083	NPC470783
Intermediate Similarity	0.7021	NPC59867
Remote Similarity	0.6989	NPC327272
Remote Similarity	0.6916	NPC220234
Remote Similarity	0.6909	NPC323720
Remote Similarity	0.6887	NPC47076
Remote Similarity	0.6887	NPC134504
Remote Similarity	0.6882	NPC320221
Remote Similarity	0.6882	NPC209156
Remote Similarity	0.6864	NPC477237
Remote Similarity	0.6813	NPC472579
Remote Similarity	0.675	NPC477238
Remote Similarity	0.6727	NPC124554
Remote Similarity	0.6727	NPC475149
Remote Similarity	0.6727	NPC5864
Remote Similarity	0.6727	NPC471097
Remote Similarity	0.6727	NPC301148
Remote Similarity	0.6702	NPC266888
Remote Similarity	0.6702	NPC256312
Remote Similarity	0.6702	NPC161774
Remote Similarity	0.6667	NPC214532
Remote Similarity	0.6667	NPC76297
Remote Similarity	0.6667	NPC196007
Remote Similarity	0.663	NPC322274
Remote Similarity	0.6612	NPC315188
Remote Similarity	0.661	NPC296043
Remote Similarity	0.6607	NPC124549
Remote Similarity	0.6606	NPC475758
Remote Similarity	0.6579	NPC296143
Remote Similarity	0.6579	NPC67009
Remote Similarity	0.6555	NPC329216
Remote Similarity	0.6552	NPC476875
Remote Similarity	0.6545	NPC475791
Remote Similarity	0.6545	NPC13175
Remote Similarity	0.6535	NPC472351
Remote Similarity	0.6529	NPC470652
Remote Similarity	0.6526	NPC126186
Remote Similarity	0.6518	NPC476877
Remote Similarity	0.6518	NPC198344
Remote Similarity	0.6493	NPC77905
Remote Similarity	0.6476	NPC477729
Remote Similarity	0.6475	NPC160688
Remote Similarity	0.6452	NPC470650
Remote Similarity	0.6452	NPC470654
Remote Similarity	0.6452	NPC470653
Remote Similarity	0.6435	NPC171734
Remote Similarity	0.6404	NPC476876
Remote Similarity	0.6392	NPC470782
Remote Similarity	0.6389	NPC280066
Remote Similarity	0.633	NPC117829
Remote Similarity	0.6316	NPC470781
Remote Similarity	0.6304	NPC287693
Remote Similarity	0.6296	NPC301010
Remote Similarity	0.6293	NPC207820
Remote Similarity	0.624	NPC50520
Remote Similarity	0.6238	NPC23984
Remote Similarity	0.6172	NPC470655
Remote Similarity	0.6172	NPC470651
Remote Similarity	0.617	NPC250953
Remote Similarity	0.617	NPC306696
Remote Similarity	0.6129	NPC128005
Remote Similarity	0.6129	NPC84182
Remote Similarity	0.6117	NPC235078
Remote Similarity	0.6078	NPC314466
Remote Similarity	0.6075	NPC322966
Remote Similarity	0.6058	NPC155670
Remote Similarity	0.6058	NPC145748
Remote Similarity	0.6058	NPC95478
Remote Similarity	0.6055	NPC315237
Remote Similarity	0.6045	NPC141050
Remote Similarity	0.6019	NPC246005
Remote Similarity	0.6019	NPC184473
Remote Similarity	0.6016	NPC309525
Remote Similarity	0.6	NPC227051
Remote Similarity	0.6	NPC316826
Remote Similarity	0.6	NPC321536
Remote Similarity	0.6	NPC317143
Remote Similarity	0.5981	NPC473495
Remote Similarity	0.5981	NPC52533
Remote Similarity	0.5941	NPC37681
Remote Similarity	0.5938	NPC126779
Remote Similarity	0.5935	NPC222481
Remote Similarity	0.5935	NPC470621
Remote Similarity	0.5934	NPC329564
Remote Similarity	0.5934	NPC327170
Remote Similarity	0.5918	NPC29326
Remote Similarity	0.5906	NPC273185
Remote Similarity	0.587	NPC314510
Remote Similarity	0.5865	NPC6902
Remote Similarity	0.5859	NPC178919
Remote Similarity	0.5854	NPC472536
Remote Similarity	0.5854	NPC103391
Remote Similarity	0.5854	NPC259586
Remote Similarity	0.5851	NPC262615
Remote Similarity	0.585	NPC316244
Remote Similarity	0.5833	NPC313657
Remote Similarity	0.5824	NPC321468
Remote Similarity	0.5824	NPC327748
Remote Similarity	0.5818	NPC476019
Remote Similarity	0.5817	NPC473000
Remote Similarity	0.5816	NPC315266
Remote Similarity	0.5814	NPC477518
Remote Similarity	0.5812	NPC471260
Remote Similarity	0.5806	NPC473819
Remote Similarity	0.5806	NPC243964
Remote Similarity	0.5794	NPC469363
Remote Similarity	0.5789	NPC120335
Remote Similarity	0.5785	NPC251122
Remote Similarity	0.5784	NPC477145
Remote Similarity	0.5784	NPC473741
Remote Similarity	0.5784	NPC191774
Remote Similarity	0.5778	NPC318260
Remote Similarity	0.5761	NPC143722
Remote Similarity	0.5745	NPC476978
Remote Similarity	0.5736	NPC325750
Remote Similarity	0.5733	NPC469901
Remote Similarity	0.5729	NPC196359
Remote Similarity	0.5729	NPC135539
Remote Similarity	0.5729	NPC78312
Remote Similarity	0.5729	NPC221764
Remote Similarity	0.5728	NPC315131
Remote Similarity	0.5728	NPC315535
Remote Similarity	0.5728	NPC478017
Remote Similarity	0.5726	NPC471258
Remote Similarity	0.5714	NPC478256
Remote Similarity	0.5714	NPC472578
Remote Similarity	0.5714	NPC284456
Remote Similarity	0.5704	NPC130309
Remote Similarity	0.57	NPC263281
Remote Similarity	0.57	NPC476248
Remote Similarity	0.5684	NPC160661
Remote Similarity	0.5684	NPC128559
Remote Similarity	0.5667	NPC325985
Remote Similarity	0.5667	NPC38463
Remote Similarity	0.5657	NPC328457
Remote Similarity	0.5655	NPC2501
Remote Similarity	0.5648	NPC90476
Remote Similarity	0.5648	NPC69374
Remote Similarity	0.5638	NPC105297
Remote Similarity	0.5638	NPC327252
Remote Similarity	0.5636	NPC155230
Remote Similarity	0.5634	NPC52748
Remote Similarity	0.5631	NPC233108
Remote Similarity	0.5631	NPC316242
Remote Similarity	0.562	NPC287401
Remote Similarity	0.5615	NPC471255
Remote Similarity	0.5607	NPC320936
Remote Similarity	0.5604	NPC317147
Remote Similarity	0.5603	NPC475188
Remote Similarity	0.56	NPC315897
Remote Similarity	0.56	NPC141325
Remote Similarity	0.56	NPC55274

Drug Structure

NPD8038 OpenBabel08211712032D 71 72 0 0 1 0 0 0 0 0999 V2000 -7.6211 -2.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 2.1871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7311 -0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 -1.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5721 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8139 1.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5049 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9061 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9006 3.1804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0049 0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 -2.7406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1837 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7800 -0.8495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6324 -3.5497 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3183 3.8849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3916 -0.1293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.5049 2.0578 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.4884 2.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2147 -2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 0.9000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0369 -0.1804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3621 -3.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3427 0.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9171 2.8669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2448 0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7251 4.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -4.4632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0817 1.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8025 -2.0361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -2.5316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3238 3.7804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 0.5398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 0.5909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0858 -0.4894 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 -9.1958 1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -1.4164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4830 2.4760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6215 -3.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -4.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 1.1579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9226 2.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5016 1.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7196 4.9030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1373 5.6075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 -4.5677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4514 -5.2722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6695 0.6489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.1407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 -2.3946 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0707 1.6669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -3.8632 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -5.1677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8074 1.8270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 3.5713 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 2.9074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 -1.0563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5440 6.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 17 1 0 0 0 0 3 17 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 26 1 0 0 0 0 16 47 1 0 0 0 0 18 4 1 6 0 0 0 18 28 1 0 0 0 0 19 5 1 6 0 0 0 19 34 1 0 0 0 0 19 40 1 0 0 0 0 20 15 1 6 0 0 0 20 29 1 0 0 0 0 20 37 1 0 0 0 0 21 11 1 1 0 0 0 21 36 1 0 0 0 0 21 41 1 0 0 0 0 22 16 1 1 0 0 0 22 30 1 0 0 0 0 22 42 1 0 0 0 0 23 31 1 1 0 0 0 23 46 1 0 0 0 0 24 32 1 6 0 0 0 24 45 1 0 0 0 0 25 38 2 0 0 0 0 25 48 1 0 0 0 0 26 39 2 0 0 0 0 26 49 1 0 0 0 0 27 17 1 6 0 0 0 27 33 1 0 0 0 0 27 43 1 0 0 0 0 28 35 1 1 0 0 0 28 44 1 0 0 0 0 29 40 2 3 0 0 0 29 50 1 0 0 0 0 30 44 2 3 0 0 0 30 51 1 0 0 0 0 31 41 2 3 0 0 0 31 52 1 0 0 0 0 32 43 2 3 0 0 0 32 53 1 0 0 0 0 33 42 2 3 0 0 0 33 54 1 0 0 0 0 34 45 1 0 0 0 0 34 55 2 0 0 0 0 35 46 1 0 0 0 0 35 56 2 0 0 0 0 36 57 2 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 47 63 1 0 0 0 0 48 64 1 0 0 0 0 49 65 1 0 0 0 0 50 66 1 0 0 0 0 51 67 1 0 0 0 0 52 68 1 0 0 0 0 53 69 1 0 0 0 0 54 70 1 0 0 0 0 58 71 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012482
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	824.44
ALogP	-5.3623
MLogP	3
XLogP	-3.437
HDA	22
HBD	12
Rotatable Bonds	39
TPSA	375.28
RO5 Violation	3