NPASS drugs

Drug Information

Drug ID:	NPD7125
Drug Name:	CMI-206
Molecular Formula:	C28H40N2O8
Canonical SMILES:	CCCCN(C(=Nc1cc(cc(c1OCCC)OC)[C@@H]1CC[C@H](O1)c1cc(OC)c(c(c1)OC)OC)O)O
Standard InCHI:	InChI=1S/C28H40N2O8/c1-7-9-12-30(32)28(31)29-20-14-18(15-23(33-3)26(20)37-13-8-2)21-10-11-22(38-21)19-16-24(34-4)27(36-6)25(17-19)35-5/h14-17,21-22,32H,7-13H2,1-6H3,(H,29,31)/t21-,22-/m0/s1
Standard InCHIKey:	TWOSZZZGHRJMJC-VXKWHMMOSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7125

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	285
0.1-0.2	1385
0.2-0.3	6264
0.3-0.4	6885
0.4-0.5	5426
0.5-0.6	8473
0.6-0.7	2147
0.7-0.8	25
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	0.7602	NPC272706
Intermediate Similarity	0.7299	NPC108826
Intermediate Similarity	0.7295	NPC471532
Intermediate Similarity	0.7283	NPC235628
Intermediate Similarity	0.7255	NPC473422
Intermediate Similarity	0.7249	NPC225381
Intermediate Similarity	0.7198	NPC168250
Intermediate Similarity	0.7166	NPC204179
Intermediate Similarity	0.7163	NPC219664
Intermediate Similarity	0.7135	NPC228040
Intermediate Similarity	0.7107	NPC219170
Intermediate Similarity	0.7107	NPC180253
Intermediate Similarity	0.7105	NPC310894
Intermediate Similarity	0.7095	NPC203168
Intermediate Similarity	0.7092	NPC276060
Intermediate Similarity	0.7075	NPC471531
Intermediate Similarity	0.7071	NPC475919
Intermediate Similarity	0.7071	NPC474661
Intermediate Similarity	0.7071	NPC217294
Intermediate Similarity	0.7067	NPC317709
Intermediate Similarity	0.7067	NPC329329
Intermediate Similarity	0.7053	NPC261388
Intermediate Similarity	0.705	NPC294244
Intermediate Similarity	0.701	NPC316161
Intermediate Similarity	0.7005	NPC306366
Remote Similarity	0.6995	NPC168153
Remote Similarity	0.699	NPC98197
Remote Similarity	0.6985	NPC22928
Remote Similarity	0.6984	NPC247251
Remote Similarity	0.698	NPC29472
Remote Similarity	0.6979	NPC204908
Remote Similarity	0.6979	NPC83198
Remote Similarity	0.6978	NPC277857
Remote Similarity	0.6978	NPC115144
Remote Similarity	0.6968	NPC329837
Remote Similarity	0.6966	NPC314113
Remote Similarity	0.6959	NPC232386
Remote Similarity	0.6959	NPC152680
Remote Similarity	0.6959	NPC190783
Remote Similarity	0.6952	NPC471561
Remote Similarity	0.6915	NPC129603
Remote Similarity	0.6907	NPC227060
Remote Similarity	0.6907	NPC63646
Remote Similarity	0.6907	NPC276890
Remote Similarity	0.6907	NPC10908
Remote Similarity	0.6907	NPC115284
Remote Similarity	0.6907	NPC76682
Remote Similarity	0.6907	NPC317145
Remote Similarity	0.6907	NPC317439
Remote Similarity	0.6907	NPC198498
Remote Similarity	0.6895	NPC50380
Remote Similarity	0.6895	NPC179250
Remote Similarity	0.6888	NPC293093
Remote Similarity	0.6878	NPC329640
Remote Similarity	0.6875	NPC473460
Remote Similarity	0.6875	NPC159101
Remote Similarity	0.6875	NPC198741
Remote Similarity	0.6875	NPC329717
Remote Similarity	0.6872	NPC251580
Remote Similarity	0.6872	NPC12424
Remote Similarity	0.6872	NPC41376
Remote Similarity	0.6872	NPC129518
Remote Similarity	0.6853	NPC260118
Remote Similarity	0.685	NPC16357
Remote Similarity	0.685	NPC302245
Remote Similarity	0.685	NPC95426
Remote Similarity	0.6847	NPC78284
Remote Similarity	0.6845	NPC10875
Remote Similarity	0.6845	NPC10730
Remote Similarity	0.6834	NPC8836
Remote Similarity	0.6834	NPC217748
Remote Similarity	0.6834	NPC279228
Remote Similarity	0.6834	NPC271013
Remote Similarity	0.6834	NPC49075
Remote Similarity	0.6834	NPC222661
Remote Similarity	0.6834	NPC15414
Remote Similarity	0.6834	NPC285931
Remote Similarity	0.6834	NPC42663
Remote Similarity	0.6834	NPC7715
Remote Similarity	0.6834	NPC290005
Remote Similarity	0.6834	NPC54654
Remote Similarity	0.6834	NPC328155
Remote Similarity	0.6834	NPC251735
Remote Similarity	0.6834	NPC90998
Remote Similarity	0.6834	NPC313886
Remote Similarity	0.6834	NPC229373
Remote Similarity	0.6834	NPC73492
Remote Similarity	0.6834	NPC239824
Remote Similarity	0.6834	NPC185639
Remote Similarity	0.6834	NPC290582
Remote Similarity	0.6834	NPC311973
Remote Similarity	0.6834	NPC258657
Remote Similarity	0.6834	NPC299990
Remote Similarity	0.6834	NPC181796
Remote Similarity	0.6834	NPC182052
Remote Similarity	0.6834	NPC104196
Remote Similarity	0.6834	NPC223690
Remote Similarity	0.6834	NPC30779
Remote Similarity	0.6831	NPC473934
Remote Similarity	0.6827	NPC66815
Remote Similarity	0.6823	NPC24465
Remote Similarity	0.6818	NPC475794
Remote Similarity	0.6818	NPC192939
Remote Similarity	0.6818	NPC215747
Remote Similarity	0.6816	NPC65312
Remote Similarity	0.6816	NPC212237
Remote Similarity	0.6816	NPC139783
Remote Similarity	0.6816	NPC477186
Remote Similarity	0.6816	NPC116465
Remote Similarity	0.6802	NPC265383
Remote Similarity	0.68	NPC469612
Remote Similarity	0.68	NPC167116
Remote Similarity	0.68	NPC274716
Remote Similarity	0.68	NPC254441
Remote Similarity	0.68	NPC469614
Remote Similarity	0.6789	NPC59028
Remote Similarity	0.6789	NPC72291
Remote Similarity	0.6789	NPC92191
Remote Similarity	0.6788	NPC264850
Remote Similarity	0.6788	NPC13916
Remote Similarity	0.6788	NPC68328
Remote Similarity	0.6784	NPC286119
Remote Similarity	0.6784	NPC195538
Remote Similarity	0.6782	NPC22115
Remote Similarity	0.6782	NPC275680
Remote Similarity	0.6777	NPC16249
Remote Similarity	0.6776	NPC477826
Remote Similarity	0.6776	NPC477827
Remote Similarity	0.6776	NPC110337
Remote Similarity	0.6774	NPC13397
Remote Similarity	0.6772	NPC160931
Remote Similarity	0.6772	NPC37205
Remote Similarity	0.6769	NPC474953
Remote Similarity	0.6768	NPC190461
Remote Similarity	0.6766	NPC249996
Remote Similarity	0.6766	NPC9867
Remote Similarity	0.6765	NPC24260
Remote Similarity	0.6763	NPC88297
Remote Similarity	0.6763	NPC9891
Remote Similarity	0.6763	NPC186845
Remote Similarity	0.6761	NPC469625
Remote Similarity	0.6761	NPC30043
Remote Similarity	0.6761	NPC469613
Remote Similarity	0.6755	NPC475557
Remote Similarity	0.6751	NPC49353
Remote Similarity	0.6751	NPC287152
Remote Similarity	0.675	NPC476202
Remote Similarity	0.675	NPC28425
Remote Similarity	0.675	NPC474650
Remote Similarity	0.6749	NPC206900
Remote Similarity	0.6748	NPC234318
Remote Similarity	0.6748	NPC314948
Remote Similarity	0.6744	NPC268223
Remote Similarity	0.6741	NPC227033
Remote Similarity	0.6738	NPC474560
Remote Similarity	0.6737	NPC65490
Remote Similarity	0.6737	NPC148014
Remote Similarity	0.6737	NPC40389
Remote Similarity	0.6737	NPC78359
Remote Similarity	0.6737	NPC315707
Remote Similarity	0.6736	NPC180306
Remote Similarity	0.6735	NPC10871
Remote Similarity	0.6734	NPC243454
Remote Similarity	0.6734	NPC244554
Remote Similarity	0.6734	NPC475479
Remote Similarity	0.6733	NPC14507
Remote Similarity	0.6733	NPC47077
Remote Similarity	0.6733	NPC214116
Remote Similarity	0.6728	NPC477828
Remote Similarity	0.6727	NPC250960
Remote Similarity	0.6727	NPC71539
Remote Similarity	0.6727	NPC148124
Remote Similarity	0.6722	NPC299583
Remote Similarity	0.6722	NPC296898
Remote Similarity	0.6717	NPC1291
Remote Similarity	0.6717	NPC115343
Remote Similarity	0.6716	NPC318805
Remote Similarity	0.6716	NPC41122
Remote Similarity	0.6716	NPC302275
Remote Similarity	0.6714	NPC477825
Remote Similarity	0.6702	NPC275027
Remote Similarity	0.6701	NPC90984
Remote Similarity	0.6701	NPC474858
Remote Similarity	0.6701	NPC2314
Remote Similarity	0.6701	NPC110374
Remote Similarity	0.6701	NPC289743
Remote Similarity	0.67	NPC239584
Remote Similarity	0.67	NPC296742
Remote Similarity	0.67	NPC474607
Remote Similarity	0.67	NPC312531
Remote Similarity	0.67	NPC119579
Remote Similarity	0.6697	NPC134702
Remote Similarity	0.6697	NPC195120
Remote Similarity	0.6697	NPC87560
Remote Similarity	0.6686	NPC328682
Remote Similarity	0.6686	NPC281864
Remote Similarity	0.6686	NPC54321
Remote Similarity	0.6684	NPC19555
Remote Similarity	0.6684	NPC75958
Remote Similarity	0.6684	NPC314861

Drug Structure

NPD7125 OpenBabel08211711362D 40 42 0 0 1 0 0 0 0 0999 V2000 -10.5100 -4.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1479 -1.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3955 1.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9222 -3.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7411 -2.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9277 -3.9499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5209 -4.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7466 -2.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 -2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -0.8183 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1753 -1.7319 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 -6.7576 -2.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5765 -0.7138 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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1643 -1.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9386 -4.1589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3454 -3.2454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5264 -4.9679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9441 -4.2635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1197 -5.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9833 0.1997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1588 -1.4183 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 -5.5374 -5.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1252 -5.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 30 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 18 1 1 0 0 0 21 38 1 0 0 0 0 22 19 1 6 0 0 0 22 38 1 0 0 0 0 23 26 1 0 0 0 0 23 33 1 0 0 0 0 24 27 2 0 0 0 0 24 34 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 26 37 1 0 0 0 0 27 36 1 0 0 0 0 28 29 2 3 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001203
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	532.28
ALogP	-2.4652
MLogP	3.44
XLogP	3.869
HDA	3
HBD	2
Rotatable Bonds	22
TPSA	111.44
RO5 Violation	1