NPASS drugs

Drug Information

Drug ID:	NPD7083
Drug Name:
Molecular Formula:	C28H35NO3
Canonical SMILES:	O=C(Oc1ccc(cc1)N=C(O)C)/C=C(C=CC=C(/C=C/C1=C(C)CCCC1(C)C)C)/C
Standard InCHI:	InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30)/b10-7+,17-12+,20-9-,21-19-
Standard InCHIKey:	LQBHPDDJEMOJQA-GLKGMVBCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7083

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	137
0.1-0.2	1024
0.2-0.3	3231
0.3-0.4	8818
0.4-0.5	5417
0.5-0.6	11394
0.6-0.7	847
0.7-0.8	22
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	0.7879	NPC264782
Intermediate Similarity	0.7625	NPC314861
Intermediate Similarity	0.7534	NPC297584
Intermediate Similarity	0.7267	NPC231862
Intermediate Similarity	0.7234	NPC471308
Intermediate Similarity	0.7234	NPC160120
Intermediate Similarity	0.7234	NPC17388
Intermediate Similarity	0.7234	NPC289330
Intermediate Similarity	0.7234	NPC53596
Intermediate Similarity	0.723	NPC208022
Intermediate Similarity	0.7203	NPC471314
Intermediate Similarity	0.7203	NPC471315
Intermediate Similarity	0.7164	NPC76327
Intermediate Similarity	0.7153	NPC315632
Intermediate Similarity	0.7117	NPC57105
Intermediate Similarity	0.7114	NPC470392
Intermediate Similarity	0.7113	NPC263835
Intermediate Similarity	0.7101	NPC315631
Intermediate Similarity	0.7052	NPC313886
Intermediate Similarity	0.7035	NPC469831
Intermediate Similarity	0.7015	NPC473393
Intermediate Similarity	0.7013	NPC314113
Remote Similarity	0.6993	NPC471316
Remote Similarity	0.6987	NPC323798
Remote Similarity	0.6986	NPC325013
Remote Similarity	0.698	NPC473987
Remote Similarity	0.6951	NPC19023
Remote Similarity	0.6951	NPC306366
Remote Similarity	0.6933	NPC313466
Remote Similarity	0.6928	NPC70172
Remote Similarity	0.6928	NPC204179
Remote Similarity	0.6923	NPC256369
Remote Similarity	0.6909	NPC315498
Remote Similarity	0.6909	NPC230942
Remote Similarity	0.6899	NPC473769
Remote Similarity	0.6886	NPC127362
Remote Similarity	0.6871	NPC10875
Remote Similarity	0.6871	NPC10730
Remote Similarity	0.6854	NPC475411
Remote Similarity	0.6842	NPC105541
Remote Similarity	0.6842	NPC169766
Remote Similarity	0.6831	NPC33717
Remote Similarity	0.6831	NPC258992
Remote Similarity	0.68	NPC469829
Remote Similarity	0.6791	NPC307425
Remote Similarity	0.6788	NPC157473
Remote Similarity	0.6788	NPC151530
Remote Similarity	0.6783	NPC323948
Remote Similarity	0.6783	NPC183154
Remote Similarity	0.6783	NPC263754
Remote Similarity	0.6765	NPC85482
Remote Similarity	0.6761	NPC303370
Remote Similarity	0.6759	NPC474874
Remote Similarity	0.6759	NPC31314
Remote Similarity	0.6716	NPC107101
Remote Similarity	0.6715	NPC176971
Remote Similarity	0.6714	NPC166837
Remote Similarity	0.6691	NPC255721
Remote Similarity	0.669	NPC43275
Remote Similarity	0.669	NPC264976
Remote Similarity	0.6689	NPC176590
Remote Similarity	0.6688	NPC212850
Remote Similarity	0.6688	NPC83289
Remote Similarity	0.6688	NPC189724
Remote Similarity	0.6687	NPC313414
Remote Similarity	0.6687	NPC219383
Remote Similarity	0.6686	NPC288305
Remote Similarity	0.6685	NPC203972
Remote Similarity	0.6685	NPC469830
Remote Similarity	0.6667	NPC112766
Remote Similarity	0.6667	NPC310894
Remote Similarity	0.6667	NPC292143
Remote Similarity	0.6667	NPC471953
Remote Similarity	0.6667	NPC314948
Remote Similarity	0.6667	NPC139506
Remote Similarity	0.6647	NPC8467
Remote Similarity	0.6647	NPC93653
Remote Similarity	0.6644	NPC89630
Remote Similarity	0.6644	NPC41801
Remote Similarity	0.6644	NPC193193
Remote Similarity	0.6643	NPC222982
Remote Similarity	0.6643	NPC141068
Remote Similarity	0.6643	NPC9336
Remote Similarity	0.6642	NPC139891
Remote Similarity	0.6642	NPC128730
Remote Similarity	0.6642	NPC473855
Remote Similarity	0.6627	NPC71205
Remote Similarity	0.6625	NPC161155
Remote Similarity	0.6625	NPC97004
Remote Similarity	0.6625	NPC136951
Remote Similarity	0.6623	NPC6854
Remote Similarity	0.6623	NPC285078
Remote Similarity	0.6623	NPC313737
Remote Similarity	0.6622	NPC473464
Remote Similarity	0.6622	NPC476332
Remote Similarity	0.6612	NPC108847
Remote Similarity	0.6609	NPC9475
Remote Similarity	0.6607	NPC67080
Remote Similarity	0.6596	NPC139946
Remote Similarity	0.6594	NPC326447
Remote Similarity	0.6584	NPC97282
Remote Similarity	0.6581	NPC218530
Remote Similarity	0.6579	NPC471321
Remote Similarity	0.6579	NPC471306
Remote Similarity	0.6577	NPC211218
Remote Similarity	0.6576	NPC478049
Remote Similarity	0.6575	NPC98748
Remote Similarity	0.6571	NPC149545
Remote Similarity	0.6569	NPC2518
Remote Similarity	0.6569	NPC109637
Remote Similarity	0.6569	NPC283546
Remote Similarity	0.6566	NPC315257
Remote Similarity	0.6562	NPC260601
Remote Similarity	0.6561	NPC476475
Remote Similarity	0.6558	NPC93882
Remote Similarity	0.6558	NPC130595
Remote Similarity	0.6558	NPC274732
Remote Similarity	0.6556	NPC128321
Remote Similarity	0.6556	NPC218323
Remote Similarity	0.6552	NPC471498
Remote Similarity	0.6552	NPC471503
Remote Similarity	0.6549	NPC199462
Remote Similarity	0.6549	NPC280760
Remote Similarity	0.6549	NPC266116
Remote Similarity	0.6548	NPC235628
Remote Similarity	0.6545	NPC26872
Remote Similarity	0.6543	NPC132771
Remote Similarity	0.6543	NPC315829
Remote Similarity	0.6538	NPC196708
Remote Similarity	0.6533	NPC205946
Remote Similarity	0.6533	NPC140521
Remote Similarity	0.6533	NPC95733
Remote Similarity	0.6533	NPC62101
Remote Similarity	0.6528	NPC51345
Remote Similarity	0.6528	NPC296526
Remote Similarity	0.6527	NPC70549
Remote Similarity	0.6525	NPC473809
Remote Similarity	0.6525	NPC226914
Remote Similarity	0.6522	NPC227255
Remote Similarity	0.6522	NPC247298
Remote Similarity	0.6522	NPC288760
Remote Similarity	0.6519	NPC174629
Remote Similarity	0.6514	NPC283152
Remote Similarity	0.6514	NPC474902
Remote Similarity	0.6513	NPC156298
Remote Similarity	0.6513	NPC122235
Remote Similarity	0.6513	NPC243688
Remote Similarity	0.65	NPC146530
Remote Similarity	0.65	NPC21425
Remote Similarity	0.65	NPC232872
Remote Similarity	0.6496	NPC179686
Remote Similarity	0.6494	NPC308885
Remote Similarity	0.6494	NPC255550
Remote Similarity	0.6494	NPC249425
Remote Similarity	0.649	NPC249836
Remote Similarity	0.6486	NPC322569
Remote Similarity	0.6484	NPC28510
Remote Similarity	0.6474	NPC469671
Remote Similarity	0.6474	NPC126676
Remote Similarity	0.6474	NPC470441
Remote Similarity	0.6467	NPC56635
Remote Similarity	0.6458	NPC87563
Remote Similarity	0.6458	NPC235250
Remote Similarity	0.6457	NPC168153
Remote Similarity	0.6454	NPC259554
Remote Similarity	0.6447	NPC301713
Remote Similarity	0.6443	NPC52247
Remote Similarity	0.6442	NPC245974
Remote Similarity	0.6438	NPC195814
Remote Similarity	0.6438	NPC476462
Remote Similarity	0.6429	NPC142297
Remote Similarity	0.6429	NPC26850
Remote Similarity	0.6424	NPC73413
Remote Similarity	0.6424	NPC182119
Remote Similarity	0.6424	NPC201667
Remote Similarity	0.6424	NPC78446
Remote Similarity	0.642	NPC473874
Remote Similarity	0.642	NPC127082
Remote Similarity	0.6419	NPC321133
Remote Similarity	0.6419	NPC473290
Remote Similarity	0.6419	NPC471504
Remote Similarity	0.6419	NPC14177
Remote Similarity	0.6415	NPC131198
Remote Similarity	0.6412	NPC177404
Remote Similarity	0.6412	NPC72291
Remote Similarity	0.641	NPC132308
Remote Similarity	0.6409	NPC66083
Remote Similarity	0.6408	NPC474149
Remote Similarity	0.6408	NPC25067
Remote Similarity	0.6408	NPC88868
Remote Similarity	0.6408	NPC231251
Remote Similarity	0.6405	NPC95034
Remote Similarity	0.6405	NPC251571
Remote Similarity	0.6405	NPC296712
Remote Similarity	0.6405	NPC142087
Remote Similarity	0.6403	NPC470393
Remote Similarity	0.6402	NPC474077
Remote Similarity	0.64	NPC96286
Remote Similarity	0.64	NPC248429
Remote Similarity	0.6397	NPC471576

Drug Structure

NPD7083 OpenBabel08211711362D 33 34 0 0 0 0 0 0 0 0999 V2000 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 3.5000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 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 -3.4641 3.0000 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 -9.5263 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 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 -5.1962 3.0000 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 -9.5263 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 20 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 24 2 0 0 0 0 14 16 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 27 1 0 0 0 0 22 26 2 0 0 0 0 23 29 2 3 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 26 28 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001773
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6438977
ChEBI
CAS Number

Drug Properties

Molecular Weight	433.26
ALogP	3.9641
MLogP	4.1
XLogP	8.74
HDA	3
HBD	1
Rotatable Bonds	15
TPSA	58.89
RO5 Violation	1