NPASS drugs

Drug Information

Drug ID:	NPD8174
Drug Name:	Coleneuramide
Molecular Formula:	C39H68N2O8
Canonical SMILES:	OC[C@H]([C@H]([C@@H]1O[C@](OC)(C[C@@H]([C@H]1N=C(O)C)O)C(=N[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C)O)O)O
Standard InCHI:	InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1
Standard InCHIKey:	CHMRTBYTCBDIRG-JQZMMWJVSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8174

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	105
0.1-0.2	1511
0.2-0.3	10933
0.3-0.4	10370
0.4-0.5	5358
0.5-0.6	2162
0.6-0.7	437
0.7-0.8	13
0.8-0.85	1
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	0.8241	NPC317534
Intermediate Similarity	0.7745	NPC470284
Intermediate Similarity	0.7731	NPC469943
Intermediate Similarity	0.7525	NPC476523
Intermediate Similarity	0.7383	NPC470283
Intermediate Similarity	0.7244	NPC139585
Intermediate Similarity	0.7132	NPC477072
Intermediate Similarity	0.7091	NPC189629
Intermediate Similarity	0.7054	NPC255175
Intermediate Similarity	0.7054	NPC206711
Intermediate Similarity	0.7054	NPC225978
Intermediate Similarity	0.7054	NPC271207
Intermediate Similarity	0.7037	NPC270005
Intermediate Similarity	0.7037	NPC208537
Remote Similarity	0.6992	NPC265908
Remote Similarity	0.6992	NPC180770
Remote Similarity	0.6981	NPC43912
Remote Similarity	0.6981	NPC470282
Remote Similarity	0.6981	NPC140446
Remote Similarity	0.6977	NPC475472
Remote Similarity	0.6953	NPC476967
Remote Similarity	0.6923	NPC119794
Remote Similarity	0.6923	NPC73829
Remote Similarity	0.6917	NPC28224
Remote Similarity	0.6916	NPC281004
Remote Similarity	0.6889	NPC162910
Remote Similarity	0.687	NPC76999
Remote Similarity	0.6866	NPC302276
Remote Similarity	0.6852	NPC82955
Remote Similarity	0.6852	NPC102725
Remote Similarity	0.6852	NPC473472
Remote Similarity	0.6852	NPC131466
Remote Similarity	0.6818	NPC75318
Remote Similarity	0.6818	NPC280941
Remote Similarity	0.6818	NPC235772
Remote Similarity	0.6794	NPC262050
Remote Similarity	0.6792	NPC290612
Remote Similarity	0.6789	NPC279329
Remote Similarity	0.6789	NPC65550
Remote Similarity	0.6789	NPC223143
Remote Similarity	0.6789	NPC473542
Remote Similarity	0.6788	NPC298469
Remote Similarity	0.6788	NPC141669
Remote Similarity	0.6767	NPC145899
Remote Similarity	0.6765	NPC316807
Remote Similarity	0.6744	NPC476497
Remote Similarity	0.6727	NPC476668
Remote Similarity	0.6727	NPC293609
Remote Similarity	0.6727	NPC149966
Remote Similarity	0.6727	NPC473637
Remote Similarity	0.6727	NPC5632
Remote Similarity	0.6727	NPC229801
Remote Similarity	0.6727	NPC307167
Remote Similarity	0.6727	NPC36372
Remote Similarity	0.6727	NPC204881
Remote Similarity	0.6727	NPC473830
Remote Similarity	0.6727	NPC210759
Remote Similarity	0.672	NPC208118
Remote Similarity	0.672	NPC99905
Remote Similarity	0.672	NPC96080
Remote Similarity	0.6694	NPC475887
Remote Similarity	0.6692	NPC309249
Remote Similarity	0.6691	NPC82931
Remote Similarity	0.6691	NPC210729
Remote Similarity	0.6691	NPC172365
Remote Similarity	0.6667	NPC172838
Remote Similarity	0.6667	NPC200788
Remote Similarity	0.6667	NPC141769
Remote Similarity	0.6667	NPC36463
Remote Similarity	0.6667	NPC165396
Remote Similarity	0.6667	NPC167644
Remote Similarity	0.6667	NPC477451
Remote Similarity	0.6667	NPC243680
Remote Similarity	0.6667	NPC193579
Remote Similarity	0.6667	NPC234352
Remote Similarity	0.6667	NPC139778
Remote Similarity	0.6667	NPC311246
Remote Similarity	0.6667	NPC48339
Remote Similarity	0.6667	NPC177834
Remote Similarity	0.6667	NPC297348
Remote Similarity	0.6667	NPC277774
Remote Similarity	0.6667	NPC473726
Remote Similarity	0.6667	NPC325828
Remote Similarity	0.6667	NPC476501
Remote Similarity	0.6667	NPC250393
Remote Similarity	0.6667	NPC298005
Remote Similarity	0.6667	NPC149400
Remote Similarity	0.6667	NPC144790
Remote Similarity	0.6667	NPC476502
Remote Similarity	0.6667	NPC249204
Remote Similarity	0.6667	NPC88962
Remote Similarity	0.6667	NPC137004
Remote Similarity	0.6667	NPC476669
Remote Similarity	0.6667	NPC477547
Remote Similarity	0.6638	NPC477198
Remote Similarity	0.6619	NPC298067
Remote Similarity	0.6619	NPC214821
Remote Similarity	0.6607	NPC264101
Remote Similarity	0.6607	NPC473851
Remote Similarity	0.6607	NPC24960
Remote Similarity	0.6607	NPC179859
Remote Similarity	0.6607	NPC477224
Remote Similarity	0.6607	NPC3538
Remote Similarity	0.6607	NPC473503
Remote Similarity	0.6607	NPC253268
Remote Similarity	0.6607	NPC175
Remote Similarity	0.6607	NPC113500
Remote Similarity	0.6607	NPC174024
Remote Similarity	0.6607	NPC291547
Remote Similarity	0.6607	NPC252253
Remote Similarity	0.6607	NPC217205
Remote Similarity	0.6607	NPC151214
Remote Similarity	0.6607	NPC305418
Remote Similarity	0.6607	NPC191915
Remote Similarity	0.6607	NPC473774
Remote Similarity	0.6607	NPC475325
Remote Similarity	0.6607	NPC222731
Remote Similarity	0.6607	NPC312678
Remote Similarity	0.6607	NPC475436
Remote Similarity	0.6607	NPC471464
Remote Similarity	0.6607	NPC294686
Remote Similarity	0.6607	NPC309866
Remote Similarity	0.6607	NPC45959
Remote Similarity	0.6607	NPC131693
Remote Similarity	0.6607	NPC291203
Remote Similarity	0.6594	NPC475584
Remote Similarity	0.6594	NPC475394
Remote Similarity	0.6594	NPC475152
Remote Similarity	0.6574	NPC270957
Remote Similarity	0.6574	NPC471240
Remote Similarity	0.6574	NPC171698
Remote Similarity	0.6574	NPC119633
Remote Similarity	0.6574	NPC321340
Remote Similarity	0.6571	NPC192456
Remote Similarity	0.6555	NPC8009
Remote Similarity	0.6555	NPC267217
Remote Similarity	0.6555	NPC48127
Remote Similarity	0.6555	NPC83047
Remote Similarity	0.6549	NPC473064
Remote Similarity	0.6549	NPC19400
Remote Similarity	0.6549	NPC477494
Remote Similarity	0.6549	NPC57964
Remote Similarity	0.6549	NPC473065
Remote Similarity	0.6549	NPC94582
Remote Similarity	0.6549	NPC107188
Remote Similarity	0.6549	NPC92196
Remote Similarity	0.6549	NPC475351
Remote Similarity	0.6549	NPC211354
Remote Similarity	0.6549	NPC469710
Remote Similarity	0.6549	NPC6295
Remote Similarity	0.6549	NPC473067
Remote Similarity	0.6549	NPC107962
Remote Similarity	0.6549	NPC474399
Remote Similarity	0.6549	NPC473610
Remote Similarity	0.6549	NPC206003
Remote Similarity	0.6549	NPC473727
Remote Similarity	0.6547	NPC284625
Remote Similarity	0.6547	NPC475892
Remote Similarity	0.6547	NPC69176
Remote Similarity	0.6545	NPC20822
Remote Similarity	0.6542	NPC227260
Remote Similarity	0.6525	NPC61717
Remote Similarity	0.6525	NPC244380
Remote Similarity	0.6491	NPC287483
Remote Similarity	0.6491	NPC184617
Remote Similarity	0.6491	NPC304011
Remote Similarity	0.6491	NPC103616
Remote Similarity	0.6491	NPC30856
Remote Similarity	0.6491	NPC97700
Remote Similarity	0.6491	NPC473601
Remote Similarity	0.6491	NPC98018
Remote Similarity	0.6491	NPC470865
Remote Similarity	0.6491	NPC195297
Remote Similarity	0.6491	NPC203434
Remote Similarity	0.6491	NPC232037
Remote Similarity	0.6491	NPC475643
Remote Similarity	0.6491	NPC84111
Remote Similarity	0.6491	NPC128572
Remote Similarity	0.6491	NPC475625
Remote Similarity	0.6491	NPC252056
Remote Similarity	0.6491	NPC116756
Remote Similarity	0.6491	NPC139271
Remote Similarity	0.6491	NPC238796
Remote Similarity	0.6491	NPC237071
Remote Similarity	0.6491	NPC160426
Remote Similarity	0.6491	NPC470863
Remote Similarity	0.6491	NPC470866
Remote Similarity	0.6491	NPC142264
Remote Similarity	0.6491	NPC476510
Remote Similarity	0.6491	NPC284104
Remote Similarity	0.6491	NPC472989
Remote Similarity	0.6491	NPC132080
Remote Similarity	0.6491	NPC473287
Remote Similarity	0.6491	NPC121453
Remote Similarity	0.6491	NPC470864
Remote Similarity	0.6491	NPC296936
Remote Similarity	0.6481	NPC273290
Remote Similarity	0.6481	NPC232044
Remote Similarity	0.6449	NPC323180
Remote Similarity	0.6439	NPC473549

Drug Structure

NPD8174 OpenBabel08211713002D 55 59 0 0 1 0 0 0 0 0999 V2000 2.6764 7.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 5.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 5.3572 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 -0.1278 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5394 2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0765 4.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 5.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2674 3.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5652 1.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 4.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 3.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -1.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 1.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 2.1058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2378 -1.4467 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 6.1261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 4.3627 0.0000 C 0 0 2 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 -2.0299 -0.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4947 -2.1158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6141 1.4878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4551 3.7749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4062 2.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8710 0.8186 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 2 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 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0789 -0.1595 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4551 2.7749 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 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 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 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 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 4 24 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 25 1 0 0 0 0 19 26 1 0 0 0 0 20 31 1 0 0 0 0 20 39 1 0 0 0 0 21 42 1 0 0 0 0 23 3 1 6 0 0 0 23 28 1 0 0 0 0 24 40 2 3 0 0 0 24 43 1 0 0 0 0 25 37 1 6 0 0 0 26 41 1 1 0 0 0 27 12 1 1 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 38 1 6 0 0 0 29 38 1 6 0 0 0 30 37 1 6 0 0 0 31 33 1 0 0 0 0 31 44 1 6 0 0 0 32 21 1 6 0 0 0 32 34 1 0 0 0 0 32 45 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 1 0 0 0 34 46 1 6 0 0 0 35 34 1 6 0 0 0 35 49 1 0 0 0 0 36 41 2 3 0 0 0 36 47 1 0 0 0 0 37 5 1 6 0 0 0 38 6 1 6 0 0 0 39 36 1 1 0 0 0 39 48 1 0 0 0 0 39 49 1 0 0 0 0 42 50 1 0 0 0 0 43 51 1 0 0 0 0 44 52 1 0 0 0 0 45 53 1 0 0 0 0 46 54 1 0 0 0 0 47 55 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000412
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	692.50
ALogP	-0.8542
MLogP	4.65
XLogP	9.176
HDA	10
HBD	6
Rotatable Bonds	25
TPSA	164.56
RO5 Violation	3