NPASS drugs

Drug Information

Drug ID:	NPD6298
Drug Name:	ICI-D-1542
Molecular Formula:	C25H30N2O7
Canonical SMILES:	OC(=O)CC/C=CC[C@@H]1CO[C@@H](O[C@@H]1c1cccnc1)C(Oc1ccc(cc1N(=O)=O)C)(C)C
Standard InCHI:	InChI=1S/C25H30N2O7/c1-17-11-12-21(20(14-17)27(30)31)34-25(2,3)24-32-16-19(8-5-4-6-10-22(28)29)23(33-24)18-9-7-13-26-15-18/h4-5,7,9,11-15,19,23-24H,6,8,10,16H2,1-3H3,(H,28,29)/b5-4-/t19-,23-,24+/m1/s1
Standard InCHIKey:	VGBBXLWOWUXXFE-GWLGBLMRSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6298

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	244
0.1-0.2	1475
0.2-0.3	7442
0.3-0.4	5976
0.4-0.5	11211
0.5-0.6	3517
0.6-0.7	975
0.7-0.8	50
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	0.7586	NPC470474
Intermediate Similarity	0.7414	NPC470017
Intermediate Similarity	0.7393	NPC289786
Intermediate Similarity	0.7386	NPC472435
Intermediate Similarity	0.7382	NPC470022
Intermediate Similarity	0.7366	NPC314270
Intermediate Similarity	0.7362	NPC99891
Intermediate Similarity	0.7354	NPC288349
Intermediate Similarity	0.7324	NPC473053
Intermediate Similarity	0.7295	NPC472436
Intermediate Similarity	0.7269	NPC472434
Intermediate Similarity	0.7227	NPC313189
Intermediate Similarity	0.722	NPC296482
Intermediate Similarity	0.722	NPC202768
Intermediate Similarity	0.722	NPC53069
Intermediate Similarity	0.7189	NPC477019
Intermediate Similarity	0.7185	NPC124300
Intermediate Similarity	0.7183	NPC133140
Intermediate Similarity	0.7183	NPC195268
Intermediate Similarity	0.7182	NPC309498
Intermediate Similarity	0.7177	NPC320394
Intermediate Similarity	0.7156	NPC470586
Intermediate Similarity	0.7155	NPC291609
Intermediate Similarity	0.7114	NPC177404
Intermediate Similarity	0.711	NPC234197
Intermediate Similarity	0.7095	NPC310618
Intermediate Similarity	0.7072	NPC135549
Intermediate Similarity	0.7067	NPC96405
Intermediate Similarity	0.7067	NPC112206
Intermediate Similarity	0.7067	NPC202605
Intermediate Similarity	0.7067	NPC171409
Intermediate Similarity	0.7064	NPC476582
Intermediate Similarity	0.7064	NPC476578
Intermediate Similarity	0.7064	NPC4071
Intermediate Similarity	0.7061	NPC173080
Intermediate Similarity	0.7059	NPC36229
Intermediate Similarity	0.7059	NPC476581
Intermediate Similarity	0.7059	NPC274291
Intermediate Similarity	0.7059	NPC16452
Intermediate Similarity	0.7059	NPC118832
Intermediate Similarity	0.7059	NPC47059
Intermediate Similarity	0.7059	NPC165349
Intermediate Similarity	0.7059	NPC329708
Intermediate Similarity	0.7059	NPC264166
Intermediate Similarity	0.7054	NPC290689
Intermediate Similarity	0.7044	NPC471178
Intermediate Similarity	0.7035	NPC162530
Intermediate Similarity	0.7027	NPC323345
Intermediate Similarity	0.7027	NPC470164
Intermediate Similarity	0.7018	NPC162812
Remote Similarity	0.6996	NPC475835
Remote Similarity	0.6995	NPC328798
Remote Similarity	0.6991	NPC251160
Remote Similarity	0.6987	NPC473822
Remote Similarity	0.6987	NPC204446
Remote Similarity	0.6986	NPC472168
Remote Similarity	0.6978	NPC188420
Remote Similarity	0.6977	NPC127647
Remote Similarity	0.6972	NPC267928
Remote Similarity	0.696	NPC476287
Remote Similarity	0.696	NPC271215
Remote Similarity	0.696	NPC149471
Remote Similarity	0.6955	NPC79223
Remote Similarity	0.6943	NPC473513
Remote Similarity	0.6942	NPC316224
Remote Similarity	0.6941	NPC324245
Remote Similarity	0.6941	NPC320748
Remote Similarity	0.694	NPC118121
Remote Similarity	0.6938	NPC283152
Remote Similarity	0.6937	NPC475774
Remote Similarity	0.693	NPC235076
Remote Similarity	0.6926	NPC128115
Remote Similarity	0.6926	NPC54066
Remote Similarity	0.6923	NPC470018
Remote Similarity	0.6923	NPC31930
Remote Similarity	0.6916	NPC292517
Remote Similarity	0.6916	NPC325775
Remote Similarity	0.6914	NPC180668
Remote Similarity	0.6914	NPC471013
Remote Similarity	0.6914	NPC148896
Remote Similarity	0.6913	NPC23614
Remote Similarity	0.6913	NPC100079
Remote Similarity	0.6912	NPC79293
Remote Similarity	0.6912	NPC279401
Remote Similarity	0.6909	NPC50997
Remote Similarity	0.6909	NPC160127
Remote Similarity	0.6906	NPC289086
Remote Similarity	0.6901	NPC20249
Remote Similarity	0.69	NPC274982
Remote Similarity	0.69	NPC30570
Remote Similarity	0.6897	NPC60621
Remote Similarity	0.6894	NPC74575
Remote Similarity	0.6891	NPC96584
Remote Similarity	0.6891	NPC255800
Remote Similarity	0.6889	NPC63041
Remote Similarity	0.6889	NPC308392
Remote Similarity	0.6887	NPC325093
Remote Similarity	0.6887	NPC327373
Remote Similarity	0.6886	NPC236668
Remote Similarity	0.6885	NPC475533
Remote Similarity	0.6884	NPC182814
Remote Similarity	0.6883	NPC17565
Remote Similarity	0.6878	NPC201508
Remote Similarity	0.6875	NPC472111
Remote Similarity	0.687	NPC206343
Remote Similarity	0.687	NPC477908
Remote Similarity	0.6869	NPC204385
Remote Similarity	0.6863	NPC59779
Remote Similarity	0.6863	NPC124542
Remote Similarity	0.6863	NPC471177
Remote Similarity	0.6858	NPC472550
Remote Similarity	0.6858	NPC48042
Remote Similarity	0.6858	NPC304179
Remote Similarity	0.6858	NPC469589
Remote Similarity	0.6858	NPC472752
Remote Similarity	0.6857	NPC475315
Remote Similarity	0.6857	NPC324619
Remote Similarity	0.6856	NPC146976
Remote Similarity	0.6849	NPC49547
Remote Similarity	0.6847	NPC328559
Remote Similarity	0.6847	NPC32451
Remote Similarity	0.6844	NPC193238
Remote Similarity	0.6844	NPC208522
Remote Similarity	0.6844	NPC156044
Remote Similarity	0.6842	NPC472098
Remote Similarity	0.6842	NPC111732
Remote Similarity	0.684	NPC266551
Remote Similarity	0.6835	NPC469792
Remote Similarity	0.6829	NPC474217
Remote Similarity	0.6828	NPC219664
Remote Similarity	0.6828	NPC470020
Remote Similarity	0.6827	NPC14651
Remote Similarity	0.6827	NPC121658
Remote Similarity	0.6827	NPC326930
Remote Similarity	0.6827	NPC85879
Remote Similarity	0.6827	NPC53255
Remote Similarity	0.6827	NPC475301
Remote Similarity	0.6822	NPC318020
Remote Similarity	0.6818	NPC329024
Remote Similarity	0.6818	NPC224928
Remote Similarity	0.681	NPC46451
Remote Similarity	0.681	NPC288943
Remote Similarity	0.681	NPC313804
Remote Similarity	0.681	NPC315804
Remote Similarity	0.681	NPC472555
Remote Similarity	0.6808	NPC322043
Remote Similarity	0.6802	NPC10904
Remote Similarity	0.6802	NPC471323
Remote Similarity	0.68	NPC13603
Remote Similarity	0.68	NPC471736
Remote Similarity	0.6798	NPC471532
Remote Similarity	0.6798	NPC328928
Remote Similarity	0.6795	NPC477911
Remote Similarity	0.6787	NPC59033
Remote Similarity	0.678	NPC71079
Remote Similarity	0.6779	NPC476518
Remote Similarity	0.6776	NPC284559
Remote Similarity	0.6776	NPC62069
Remote Similarity	0.6769	NPC264176
Remote Similarity	0.6769	NPC203168
Remote Similarity	0.6769	NPC472553
Remote Similarity	0.6767	NPC197141
Remote Similarity	0.6766	NPC65277
Remote Similarity	0.6761	NPC206201
Remote Similarity	0.6761	NPC270515
Remote Similarity	0.6761	NPC219963
Remote Similarity	0.6758	NPC226202
Remote Similarity	0.6757	NPC287437
Remote Similarity	0.6756	NPC285558
Remote Similarity	0.6756	NPC25442
Remote Similarity	0.6756	NPC12944
Remote Similarity	0.6753	NPC477909
Remote Similarity	0.6753	NPC477910
Remote Similarity	0.6753	NPC42678
Remote Similarity	0.6753	NPC477907
Remote Similarity	0.675	NPC323752
Remote Similarity	0.675	NPC22481
Remote Similarity	0.6748	NPC473057
Remote Similarity	0.6743	NPC469390
Remote Similarity	0.6741	NPC311357
Remote Similarity	0.6739	NPC266931
Remote Similarity	0.6737	NPC125597
Remote Similarity	0.6736	NPC472061
Remote Similarity	0.6727	NPC20593
Remote Similarity	0.6726	NPC475841
Remote Similarity	0.6726	NPC474145
Remote Similarity	0.6724	NPC6981
Remote Similarity	0.6723	NPC122463
Remote Similarity	0.6721	NPC210296
Remote Similarity	0.6721	NPC475844
Remote Similarity	0.672	NPC471015
Remote Similarity	0.6719	NPC473833
Remote Similarity	0.6714	NPC222592
Remote Similarity	0.6714	NPC168486
Remote Similarity	0.6712	NPC127085
Remote Similarity	0.6712	NPC317672
Remote Similarity	0.6711	NPC174758
Remote Similarity	0.6711	NPC317572
Remote Similarity	0.671	NPC228331
Remote Similarity	0.671	NPC319128

Drug Structure

NPD6298 OpenBabel08211709092D 35 37 0 0 1 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 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 -2.5981 -1.5000 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 -2.5981 1.5000 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 -1.7321 1.0000 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 4.3301 1.5000 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 -3.4641 1.0000 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 -2.5981 -0.5000 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 4.3301 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 -0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 2 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 1 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 -3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 21 1 0 0 0 0 13 26 2 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 19 8 1 1 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 34 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 18 1 1 0 0 0 23 33 1 0 0 0 0 24 25 1 1 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 27 30 2 0 0 0 0 27 31 2 0 0 0 0 29 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004061
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.21
ALogP	1.802
MLogP	3.22
XLogP	5.049
HDA	5
HBD	1
Rotatable Bonds	15
TPSA	121.02
RO5 Violation	1