NPASS drugs

Drug Information

Drug ID:	NPD6652
Drug Name:
Molecular Formula:	C26H35F2NO7
Canonical SMILES:	CCCOCCOC(=O)C1=C(C)NC(=C(C1c1ccccc1OC(F)F)C(=O)OCCOCCC)C
Standard InCHI:	InChI=1S/C26H35F2NO7/c1-5-11-32-13-15-34-24(30)21-17(3)29-18(4)22(25(31)35-16-14-33-12-6-2)23(21)19-9-7-8-10-20(19)36-26(27)28/h7-10,23,26,29H,5-6,11-16H2,1-4H3
Standard InCHIKey:	ASCWBYZMMHUZMQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6652

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	146
0.1-0.2	901
0.2-0.3	2290
0.3-0.4	6200
0.4-0.5	7368
0.5-0.6	6240
0.6-0.7	7638
0.7-0.8	107
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	0.7434	NPC64230
Intermediate Similarity	0.7434	NPC71638
Intermediate Similarity	0.7417	NPC311339
Intermediate Similarity	0.7415	NPC37512
Intermediate Similarity	0.7386	NPC471069
Intermediate Similarity	0.7386	NPC471068
Intermediate Similarity	0.7338	NPC307883
Intermediate Similarity	0.7338	NPC471070
Intermediate Similarity	0.7338	NPC471072
Intermediate Similarity	0.7338	NPC471071
Intermediate Similarity	0.7337	NPC472894
Intermediate Similarity	0.7303	NPC37065
Intermediate Similarity	0.7279	NPC165556
Intermediate Similarity	0.7267	NPC2989
Intermediate Similarity	0.7255	NPC229128
Intermediate Similarity	0.7248	NPC2596
Intermediate Similarity	0.7203	NPC293424
Intermediate Similarity	0.7197	NPC184053
Intermediate Similarity	0.719	NPC34456
Intermediate Similarity	0.7181	NPC121104
Intermediate Similarity	0.7181	NPC264428
Intermediate Similarity	0.7171	NPC302844
Intermediate Similarity	0.7152	NPC473271
Intermediate Similarity	0.7152	NPC86774
Intermediate Similarity	0.7152	NPC327457
Intermediate Similarity	0.7143	NPC475011
Intermediate Similarity	0.7143	NPC61499
Intermediate Similarity	0.7134	NPC155552
Intermediate Similarity	0.7134	NPC475044
Intermediate Similarity	0.7134	NPC475063
Intermediate Similarity	0.7125	NPC294365
Intermediate Similarity	0.7124	NPC54503
Intermediate Similarity	0.7124	NPC55147
Intermediate Similarity	0.7115	NPC253616
Intermediate Similarity	0.7113	NPC220540
Intermediate Similarity	0.7107	NPC251372
Intermediate Similarity	0.7105	NPC196979
Intermediate Similarity	0.7105	NPC470976
Intermediate Similarity	0.7105	NPC15083
Intermediate Similarity	0.7105	NPC470977
Intermediate Similarity	0.7103	NPC474874
Intermediate Similarity	0.7103	NPC31314
Intermediate Similarity	0.7097	NPC177281
Intermediate Similarity	0.7097	NPC283019
Intermediate Similarity	0.7097	NPC128529
Intermediate Similarity	0.7097	NPC55615
Intermediate Similarity	0.7097	NPC160727
Intermediate Similarity	0.7097	NPC476455
Intermediate Similarity	0.7097	NPC149320
Intermediate Similarity	0.7097	NPC471630
Intermediate Similarity	0.7095	NPC221798
Intermediate Similarity	0.7089	NPC46180
Intermediate Similarity	0.7071	NPC233238
Intermediate Similarity	0.707	NPC36414
Intermediate Similarity	0.707	NPC475012
Intermediate Similarity	0.7067	NPC223807
Intermediate Similarity	0.7063	NPC184702
Intermediate Similarity	0.7063	NPC169942
Intermediate Similarity	0.7059	NPC327204
Intermediate Similarity	0.7059	NPC175159
Intermediate Similarity	0.7059	NPC323379
Intermediate Similarity	0.7059	NPC269421
Intermediate Similarity	0.7055	NPC474305
Intermediate Similarity	0.7055	NPC322569
Intermediate Similarity	0.7051	NPC268081
Intermediate Similarity	0.7044	NPC471640
Intermediate Similarity	0.7044	NPC471644
Intermediate Similarity	0.7039	NPC183348
Intermediate Similarity	0.7039	NPC282230
Intermediate Similarity	0.7037	NPC473428
Intermediate Similarity	0.7032	NPC86892
Intermediate Similarity	0.7032	NPC476018
Intermediate Similarity	0.7032	NPC475029
Intermediate Similarity	0.7032	NPC472424
Intermediate Similarity	0.7032	NPC298900
Intermediate Similarity	0.7032	NPC211386
Intermediate Similarity	0.7032	NPC281241
Intermediate Similarity	0.7032	NPC471625
Intermediate Similarity	0.7032	NPC471909
Intermediate Similarity	0.7032	NPC470844
Intermediate Similarity	0.7025	NPC472515
Intermediate Similarity	0.7025	NPC136095
Intermediate Similarity	0.7025	NPC51181
Intermediate Similarity	0.702	NPC2401
Intermediate Similarity	0.702	NPC472519
Intermediate Similarity	0.7019	NPC171656
Intermediate Similarity	0.7014	NPC45104
Intermediate Similarity	0.7013	NPC477280
Intermediate Similarity	0.7013	NPC19719
Intermediate Similarity	0.7013	NPC7526
Intermediate Similarity	0.7013	NPC222036
Intermediate Similarity	0.7013	NPC477281
Intermediate Similarity	0.7012	NPC475379
Intermediate Similarity	0.7012	NPC119252
Intermediate Similarity	0.7006	NPC148738
Intermediate Similarity	0.7006	NPC475028
Intermediate Similarity	0.7006	NPC476025
Intermediate Similarity	0.7006	NPC319870
Intermediate Similarity	0.7006	NPC475005
Intermediate Similarity	0.7006	NPC327612
Intermediate Similarity	0.7006	NPC474943
Intermediate Similarity	0.7006	NPC73078
Intermediate Similarity	0.7	NPC475236
Intermediate Similarity	0.7	NPC471639
Intermediate Similarity	0.7	NPC18211
Intermediate Similarity	0.7	NPC471643
Intermediate Similarity	0.7	NPC204579
Remote Similarity	0.6994	NPC475848
Remote Similarity	0.6994	NPC474306
Remote Similarity	0.6993	NPC472517
Remote Similarity	0.6993	NPC322358
Remote Similarity	0.6987	NPC283331
Remote Similarity	0.6986	NPC193193
Remote Similarity	0.6986	NPC168050
Remote Similarity	0.698	NPC184219
Remote Similarity	0.698	NPC201667
Remote Similarity	0.698	NPC470163
Remote Similarity	0.698	NPC73413
Remote Similarity	0.698	NPC27671
Remote Similarity	0.698	NPC470162
Remote Similarity	0.698	NPC89630
Remote Similarity	0.6975	NPC286038
Remote Similarity	0.6975	NPC71821
Remote Similarity	0.6974	NPC238309
Remote Similarity	0.6974	NPC66246
Remote Similarity	0.6974	NPC473894
Remote Similarity	0.6974	NPC170546
Remote Similarity	0.6968	NPC307412
Remote Similarity	0.6968	NPC74655
Remote Similarity	0.6968	NPC100986
Remote Similarity	0.6968	NPC164269
Remote Similarity	0.6968	NPC166672
Remote Similarity	0.6968	NPC55149
Remote Similarity	0.6968	NPC127888
Remote Similarity	0.6968	NPC47163
Remote Similarity	0.6968	NPC18804
Remote Similarity	0.6968	NPC195343
Remote Similarity	0.6968	NPC84894
Remote Similarity	0.6968	NPC260265
Remote Similarity	0.6968	NPC287182
Remote Similarity	0.6968	NPC319859
Remote Similarity	0.6968	NPC198381
Remote Similarity	0.6968	NPC267412
Remote Similarity	0.6968	NPC223354
Remote Similarity	0.6962	NPC475045
Remote Similarity	0.6962	NPC473988
Remote Similarity	0.6959	NPC69403
Remote Similarity	0.6959	NPC291189
Remote Similarity	0.6957	NPC470932
Remote Similarity	0.6954	NPC293387
Remote Similarity	0.6951	NPC164299
Remote Similarity	0.6948	NPC119985
Remote Similarity	0.6948	NPC280476
Remote Similarity	0.6948	NPC14248
Remote Similarity	0.6943	NPC254741
Remote Similarity	0.6939	NPC235190
Remote Similarity	0.6939	NPC163200
Remote Similarity	0.6939	NPC180006
Remote Similarity	0.6937	NPC297985
Remote Similarity	0.6937	NPC24075
Remote Similarity	0.6937	NPC469579
Remote Similarity	0.6933	NPC471828
Remote Similarity	0.6933	NPC142863
Remote Similarity	0.6933	NPC471827
Remote Similarity	0.6933	NPC66991
Remote Similarity	0.6933	NPC170749
Remote Similarity	0.6933	NPC98009
Remote Similarity	0.6933	NPC49938
Remote Similarity	0.6928	NPC109778
Remote Similarity	0.6923	NPC44245
Remote Similarity	0.6923	NPC72796
Remote Similarity	0.6918	NPC98748
Remote Similarity	0.6918	NPC61779
Remote Similarity	0.6918	NPC469911
Remote Similarity	0.6918	NPC473209
Remote Similarity	0.6914	NPC287275
Remote Similarity	0.6914	NPC212697
Remote Similarity	0.6913	NPC109675
Remote Similarity	0.6913	NPC472518
Remote Similarity	0.6913	NPC315807
Remote Similarity	0.6913	NPC273772
Remote Similarity	0.6909	NPC140133
Remote Similarity	0.6908	NPC475017
Remote Similarity	0.6908	NPC473907
Remote Similarity	0.6903	NPC133956
Remote Similarity	0.6903	NPC182428
Remote Similarity	0.6903	NPC471910
Remote Similarity	0.6903	NPC469449
Remote Similarity	0.6903	NPC207002
Remote Similarity	0.6903	NPC470441
Remote Similarity	0.6903	NPC101294
Remote Similarity	0.6903	NPC318400
Remote Similarity	0.6903	NPC167111
Remote Similarity	0.6903	NPC296624
Remote Similarity	0.6903	NPC473655
Remote Similarity	0.6899	NPC103001
Remote Similarity	0.6897	NPC469954
Remote Similarity	0.6897	NPC217423
Remote Similarity	0.6894	NPC469615
Remote Similarity	0.6894	NPC143092

Drug Structure

NPD6652 OpenBabel08211710072D 37 38 0 0 1 0 0 0 0 0999 V2000 -2.5315 6.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -5.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 5.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2191 -4.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3753 4.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -3.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 3.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 2.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5315 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8438 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8438 1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 3.4103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.8974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 3.8974 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 -0.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 4.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3753 -2.9231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6876 1.9487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -0.9744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 2.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 -1.4615 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 19 2 0 0 0 0 10 20 2 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 22 2 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 24 30 2 0 0 0 0 24 34 1 0 0 0 0 25 31 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 36 1 0 0 0 0 29 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014405
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	159556
ChEBI
CAS Number

Drug Properties

Molecular Weight	511.24
ALogP	0.0513
MLogP	3.22
XLogP	5.475
HDA	7
HBD	1
Rotatable Bonds	23
TPSA	92.32
RO5 Violation	2