NPASS drugs

Drug Information

Drug ID:	NPD6420
Drug Name:	OP-2507
Molecular Formula:	C25H41NO4
Canonical SMILES:	CCC[C@@H]1CC[C@@H](CC1)[C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1CC(=N2)CCCCC(=O)OC)O
Standard InCHI:	InChI=1S/C25H41NO4/c1-3-6-17-9-11-18(12-10-17)23(27)14-13-20-21-15-19(26-22(21)16-24(20)28)7-4-5-8-25(29)30-2/h13-14,17-18,20-24,27-28H,3-12,15-16H2,1-2H3/b14-13+/t17-,18+,20-,21-,22+,23-,24-/m1/s1
Standard InCHIKey:	UQEOPLABKYFAJH-SXFQMNBESA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6420

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	61
0.1-0.2	345
0.2-0.3	1716
0.3-0.4	14140
0.4-0.5	8142
0.5-0.6	6130
0.6-0.7	346
0.7-0.8	10
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	0.7265	NPC122926
Intermediate Similarity	0.7265	NPC113012
Intermediate Similarity	0.7241	NPC307903
Intermediate Similarity	0.7241	NPC140251
Intermediate Similarity	0.7193	NPC474563
Intermediate Similarity	0.7143	NPC234542
Intermediate Similarity	0.713	NPC119329
Intermediate Similarity	0.708	NPC473224
Intermediate Similarity	0.7054	NPC4834
Intermediate Similarity	0.7025	NPC470540
Remote Similarity	0.6983	NPC14537
Remote Similarity	0.6923	NPC88735
Remote Similarity	0.6923	NPC473252
Remote Similarity	0.6911	NPC201968
Remote Similarity	0.6885	NPC50694
Remote Similarity	0.6857	NPC7414
Remote Similarity	0.6789	NPC34754
Remote Similarity	0.6769	NPC476957
Remote Similarity	0.6765	NPC279537
Remote Similarity	0.6762	NPC47031
Remote Similarity	0.6754	NPC476344
Remote Similarity	0.675	NPC474725
Remote Similarity	0.6723	NPC475800
Remote Similarity	0.672	NPC476956
Remote Similarity	0.672	NPC470276
Remote Similarity	0.6695	NPC74035
Remote Similarity	0.6694	NPC328052
Remote Similarity	0.6694	NPC476290
Remote Similarity	0.6667	NPC115418
Remote Similarity	0.6639	NPC472615
Remote Similarity	0.6635	NPC260814
Remote Similarity	0.6635	NPC39547
Remote Similarity	0.6635	NPC27949
Remote Similarity	0.6635	NPC323249
Remote Similarity	0.6613	NPC476813
Remote Similarity	0.6613	NPC476814
Remote Similarity	0.6609	NPC107243
Remote Similarity	0.6609	NPC475894
Remote Similarity	0.6604	NPC316844
Remote Similarity	0.6585	NPC476269
Remote Similarity	0.6583	NPC251330
Remote Similarity	0.6579	NPC150041
Remote Similarity	0.6577	NPC39290
Remote Similarity	0.6577	NPC159369
Remote Similarity	0.6571	NPC201225
Remote Similarity	0.6569	NPC476558
Remote Similarity	0.6555	NPC472616
Remote Similarity	0.6545	NPC128644
Remote Similarity	0.6535	NPC35037
Remote Similarity	0.6532	NPC106479
Remote Similarity	0.6529	NPC70235
Remote Similarity	0.6525	NPC469598
Remote Similarity	0.6522	NPC123141
Remote Similarity	0.6508	NPC476190
Remote Similarity	0.6508	NPC470275
Remote Similarity	0.6508	NPC209734
Remote Similarity	0.6504	NPC12270
Remote Similarity	0.65	NPC154601
Remote Similarity	0.65	NPC271269
Remote Similarity	0.6496	NPC246209
Remote Similarity	0.6491	NPC473314
Remote Similarity	0.6475	NPC329305
Remote Similarity	0.6471	NPC293299
Remote Similarity	0.6471	NPC474583
Remote Similarity	0.6471	NPC45365
Remote Similarity	0.6466	NPC57416
Remote Similarity	0.6466	NPC167380
Remote Similarity	0.6441	NPC77703
Remote Similarity	0.6435	NPC54905
Remote Similarity	0.6435	NPC314009
Remote Similarity	0.6422	NPC165064
Remote Similarity	0.641	NPC166745
Remote Similarity	0.641	NPC197386
Remote Similarity	0.641	NPC235464
Remote Similarity	0.6396	NPC316629
Remote Similarity	0.6393	NPC15413
Remote Similarity	0.6393	NPC475150
Remote Similarity	0.6387	NPC50815
Remote Similarity	0.6385	NPC190663
Remote Similarity	0.6364	NPC269638
Remote Similarity	0.6356	NPC266955
Remote Similarity	0.6349	NPC471645
Remote Similarity	0.6348	NPC243985
Remote Similarity	0.6348	NPC7165
Remote Similarity	0.6348	NPC280710
Remote Similarity	0.6339	NPC316186
Remote Similarity	0.6339	NPC294480
Remote Similarity	0.6333	NPC215988
Remote Similarity	0.6333	NPC474775
Remote Similarity	0.6333	NPC236390
Remote Similarity	0.6333	NPC98765
Remote Similarity	0.6328	NPC9714
Remote Similarity	0.6325	NPC469432
Remote Similarity	0.6325	NPC475438
Remote Similarity	0.6325	NPC240650
Remote Similarity	0.6321	NPC192006
Remote Similarity	0.632	NPC76660
Remote Similarity	0.632	NPC469865
Remote Similarity	0.632	NPC276995
Remote Similarity	0.6316	NPC154101
Remote Similarity	0.6316	NPC45269
Remote Similarity	0.6311	NPC169375
Remote Similarity	0.6303	NPC99411
Remote Similarity	0.6303	NPC115899
Remote Similarity	0.6293	NPC476487
Remote Similarity	0.6293	NPC476488
Remote Similarity	0.6293	NPC469599
Remote Similarity	0.6293	NPC472469
Remote Similarity	0.629	NPC46764
Remote Similarity	0.6288	NPC160493
Remote Similarity	0.6283	NPC310236
Remote Similarity	0.6283	NPC477215
Remote Similarity	0.6283	NPC476388
Remote Similarity	0.6283	NPC155479
Remote Similarity	0.6283	NPC2983
Remote Similarity	0.6273	NPC477199
Remote Similarity	0.6271	NPC477854
Remote Similarity	0.6271	NPC48647
Remote Similarity	0.6269	NPC477793
Remote Similarity	0.6269	NPC471586
Remote Similarity	0.6269	NPC329919
Remote Similarity	0.6261	NPC243866
Remote Similarity	0.6261	NPC472942
Remote Similarity	0.625	NPC147707
Remote Similarity	0.625	NPC167877
Remote Similarity	0.625	NPC204450
Remote Similarity	0.625	NPC312215
Remote Similarity	0.625	NPC312561
Remote Similarity	0.625	NPC195290
Remote Similarity	0.625	NPC139585
Remote Similarity	0.625	NPC247060
Remote Similarity	0.625	NPC471083
Remote Similarity	0.6239	NPC155676
Remote Similarity	0.6239	NPC476449
Remote Similarity	0.6239	NPC475503
Remote Similarity	0.6239	NPC328371
Remote Similarity	0.6239	NPC250757
Remote Similarity	0.6239	NPC322063
Remote Similarity	0.6239	NPC121857
Remote Similarity	0.6239	NPC301534
Remote Similarity	0.623	NPC236644
Remote Similarity	0.623	NPC195841
Remote Similarity	0.623	NPC233256
Remote Similarity	0.6228	NPC281942
Remote Similarity	0.6228	NPC320026
Remote Similarity	0.6228	NPC123854
Remote Similarity	0.6228	NPC69622
Remote Similarity	0.6228	NPC477147
Remote Similarity	0.6228	NPC46281
Remote Similarity	0.6228	NPC477149
Remote Similarity	0.6228	NPC232426
Remote Similarity	0.6218	NPC128698
Remote Similarity	0.6218	NPC239768
Remote Similarity	0.6218	NPC218383
Remote Similarity	0.6216	NPC283733
Remote Similarity	0.621	NPC474891
Remote Similarity	0.6207	NPC477290
Remote Similarity	0.6207	NPC469406
Remote Similarity	0.6198	NPC476237
Remote Similarity	0.6195	NPC48866
Remote Similarity	0.6195	NPC193843
Remote Similarity	0.6195	NPC183546
Remote Similarity	0.6195	NPC249889
Remote Similarity	0.6195	NPC247406
Remote Similarity	0.619	NPC469968
Remote Similarity	0.619	NPC268327
Remote Similarity	0.619	NPC273215
Remote Similarity	0.619	NPC7797
Remote Similarity	0.619	NPC80834
Remote Similarity	0.619	NPC295444
Remote Similarity	0.6186	NPC18319
Remote Similarity	0.6183	NPC242692
Remote Similarity	0.6179	NPC271562
Remote Similarity	0.6179	NPC25340
Remote Similarity	0.6174	NPC473986
Remote Similarity	0.6174	NPC474018
Remote Similarity	0.6174	NPC141831
Remote Similarity	0.6174	NPC472264
Remote Similarity	0.6167	NPC474873
Remote Similarity	0.6167	NPC224720
Remote Similarity	0.6167	NPC476223
Remote Similarity	0.6167	NPC476240
Remote Similarity	0.6161	NPC155011
Remote Similarity	0.6161	NPC477668
Remote Similarity	0.6161	NPC116575
Remote Similarity	0.6161	NPC469994
Remote Similarity	0.6161	NPC473226
Remote Similarity	0.6161	NPC82979
Remote Similarity	0.6161	NPC212843
Remote Similarity	0.6161	NPC322159
Remote Similarity	0.6161	NPC202394
Remote Similarity	0.616	NPC63511
Remote Similarity	0.616	NPC127578
Remote Similarity	0.6159	NPC183722
Remote Similarity	0.6154	NPC20546
Remote Similarity	0.6154	NPC472932
Remote Similarity	0.6154	NPC174948
Remote Similarity	0.6154	NPC469995
Remote Similarity	0.6154	NPC476174
Remote Similarity	0.6154	NPC318282

Drug Structure

NPD6420 OpenBabel08211709092D 32 34 0 0 1 0 0 0 0 0999 V2000 -3.2717 0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -6.8657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -3.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -4.2676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 2.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 -2.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -5.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 3.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 2.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 3.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 1.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 0.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6537 2.7049 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6974 3.1207 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7657 -1.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 0.8913 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1021 -0.0868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9681 -0.5868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2808 3.3287 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3045 0.9958 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2657 -5.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -1.5650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 4.2797 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 0.7657 -6.8657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -5.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 5.0229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 7 19 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 15 19 1 0 0 0 0 16 24 1 0 0 0 0 17 6 1 1 0 0 0 18 23 1 1 0 0 0 19 26 2 0 0 0 0 20 13 1 1 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 15 1 6 0 0 0 21 22 1 0 0 0 0 22 16 1 6 0 0 0 22 26 1 0 0 0 0 23 14 1 6 0 0 0 23 27 1 0 0 0 0 24 28 1 6 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001638
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.30
ALogP	-1.7532
MLogP	3.66
XLogP	4.344
HDA	5
HBD	2
Rotatable Bonds	15
TPSA	79.12
RO5 Violation	1