NPASS drugs

Drug Information

Drug ID:	NPD3299
Drug Name:
Molecular Formula:	C19H17NO7
Canonical SMILES:	N/C(=C/1C(=O)C[C@H]2[C@](C1=O)(O)C(=O)C1=C(O)c3c(C[C@H]1C2)cccc3O)/O
Standard InCHI:	InChI=1S/C19H17NO7/c20-18(26)14-11(22)6-9-5-8-4-7-2-1-3-10(21)12(7)15(23)13(8)16(24)19(9,27)17(14)25/h1-3,8-9,21,23,26-27H,4-6,20H2/b18-14-/t8-,9-,19-/m0/s1
Standard InCHIKey:	FKATXVYKNWEPDM-IESURYORSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3299

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	186
0.1-0.2	1172
0.2-0.3	1988
0.3-0.4	5700
0.4-0.5	7977
0.5-0.6	6746
0.6-0.7	6434
0.7-0.8	686
0.8-0.85	1
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	0.8	NPC154696
Intermediate Similarity	0.7956	NPC474766
Intermediate Similarity	0.7926	NPC259703
Intermediate Similarity	0.7926	NPC32322
Intermediate Similarity	0.7883	NPC273683
Intermediate Similarity	0.7883	NPC135062
Intermediate Similarity	0.7862	NPC475957
Intermediate Similarity	0.7857	NPC24869
Intermediate Similarity	0.7847	NPC80035
Intermediate Similarity	0.7832	NPC53896
Intermediate Similarity	0.7832	NPC115458
Intermediate Similarity	0.7826	NPC199273
Intermediate Similarity	0.7801	NPC25736
Intermediate Similarity	0.7801	NPC303910
Intermediate Similarity	0.7801	NPC171460
Intermediate Similarity	0.7793	NPC474311
Intermediate Similarity	0.7793	NPC193358
Intermediate Similarity	0.777	NPC123506
Intermediate Similarity	0.7754	NPC375356
Intermediate Similarity	0.7746	NPC108129
Intermediate Similarity	0.774	NPC238108
Intermediate Similarity	0.773	NPC96024
Intermediate Similarity	0.773	NPC48248
Intermediate Similarity	0.7724	NPC283088
Intermediate Similarity	0.7721	NPC318552
Intermediate Similarity	0.7721	NPC190501
Intermediate Similarity	0.7718	NPC193555
Intermediate Similarity	0.7714	NPC71610
Intermediate Similarity	0.7714	NPC3224
Intermediate Similarity	0.7698	NPC181334
Intermediate Similarity	0.7698	NPC164014
Intermediate Similarity	0.7692	NPC93015
Intermediate Similarity	0.7692	NPC244699
Intermediate Similarity	0.7687	NPC13715
Intermediate Similarity	0.7687	NPC4214
Intermediate Similarity	0.7681	NPC176208
Intermediate Similarity	0.7681	NPC300274
Intermediate Similarity	0.7681	NPC164947
Intermediate Similarity	0.7681	NPC91478
Intermediate Similarity	0.7676	NPC146647
Intermediate Similarity	0.7676	NPC34414
Intermediate Similarity	0.7676	NPC276238
Intermediate Similarity	0.7671	NPC272268
Intermediate Similarity	0.7667	NPC224884
Intermediate Similarity	0.7667	NPC209085
Intermediate Similarity	0.7667	NPC478164
Intermediate Similarity	0.766	NPC78364
Intermediate Similarity	0.766	NPC69424
Intermediate Similarity	0.766	NPC471530
Intermediate Similarity	0.766	NPC176130
Intermediate Similarity	0.766	NPC72667
Intermediate Similarity	0.766	NPC84672
Intermediate Similarity	0.7655	NPC202225
Intermediate Similarity	0.7647	NPC42657
Intermediate Similarity	0.7643	NPC103540
Intermediate Similarity	0.7643	NPC87985
Intermediate Similarity	0.7639	NPC58685
Intermediate Similarity	0.7632	NPC143685
Intermediate Similarity	0.7626	NPC198014
Intermediate Similarity	0.7626	NPC471187
Intermediate Similarity	0.7622	NPC253488
Intermediate Similarity	0.7619	NPC118366
Intermediate Similarity	0.7619	NPC471452
Intermediate Similarity	0.7616	NPC79627
Intermediate Similarity	0.7609	NPC253627
Intermediate Similarity	0.7609	NPC162935
Intermediate Similarity	0.7609	NPC249340
Intermediate Similarity	0.7609	NPC120545
Intermediate Similarity	0.7589	NPC231774
Intermediate Similarity	0.7589	NPC15837
Intermediate Similarity	0.7589	NPC306765
Intermediate Similarity	0.7589	NPC254492
Intermediate Similarity	0.7589	NPC96915
Intermediate Similarity	0.7586	NPC477139
Intermediate Similarity	0.7586	NPC78307
Intermediate Similarity	0.7584	NPC169452
Intermediate Similarity	0.7584	NPC181560
Intermediate Similarity	0.7571	NPC310540
Intermediate Similarity	0.7568	NPC471974
Intermediate Similarity	0.7568	NPC469681
Intermediate Similarity	0.7568	NPC469680
Intermediate Similarity	0.7566	NPC478160
Intermediate Similarity	0.7554	NPC11250
Intermediate Similarity	0.7554	NPC282577
Intermediate Similarity	0.7552	NPC99731
Intermediate Similarity	0.7551	NPC472308
Intermediate Similarity	0.7536	NPC164852
Intermediate Similarity	0.7536	NPC241001
Intermediate Similarity	0.7535	NPC30491
Intermediate Similarity	0.7535	NPC262936
Intermediate Similarity	0.7534	NPC287604
Intermediate Similarity	0.7534	NPC161964
Intermediate Similarity	0.7534	NPC44437
Intermediate Similarity	0.7534	NPC50924
Intermediate Similarity	0.7534	NPC472262
Intermediate Similarity	0.7533	NPC91019
Intermediate Similarity	0.7533	NPC106519
Intermediate Similarity	0.7533	NPC477275
Intermediate Similarity	0.7517	NPC242994
Intermediate Similarity	0.7517	NPC294330
Intermediate Similarity	0.7517	NPC175738
Intermediate Similarity	0.7517	NPC138099
Intermediate Similarity	0.7516	NPC314437
Intermediate Similarity	0.75	NPC275145
Intermediate Similarity	0.75	NPC476393
Intermediate Similarity	0.75	NPC277559
Intermediate Similarity	0.75	NPC21162
Intermediate Similarity	0.75	NPC55949
Intermediate Similarity	0.75	NPC31799
Intermediate Similarity	0.7483	NPC95537
Intermediate Similarity	0.7483	NPC469520
Intermediate Similarity	0.7483	NPC257644
Intermediate Similarity	0.7483	NPC85310
Intermediate Similarity	0.7483	NPC282923
Intermediate Similarity	0.7482	NPC25168
Intermediate Similarity	0.7466	NPC475627
Intermediate Similarity	0.7466	NPC475346
Intermediate Similarity	0.7466	NPC475457
Intermediate Similarity	0.7466	NPC18982
Intermediate Similarity	0.7466	NPC171968
Intermediate Similarity	0.7466	NPC225051
Intermediate Similarity	0.7464	NPC478121
Intermediate Similarity	0.7464	NPC206778
Intermediate Similarity	0.7464	NPC285829
Intermediate Similarity	0.7464	NPC473136
Intermediate Similarity	0.745	NPC473479
Intermediate Similarity	0.745	NPC473779
Intermediate Similarity	0.745	NPC50615
Intermediate Similarity	0.745	NPC477849
Intermediate Similarity	0.745	NPC157284
Intermediate Similarity	0.745	NPC20210
Intermediate Similarity	0.745	NPC114333
Intermediate Similarity	0.745	NPC46242
Intermediate Similarity	0.745	NPC297797
Intermediate Similarity	0.745	NPC51531
Intermediate Similarity	0.745	NPC165191
Intermediate Similarity	0.745	NPC230811
Intermediate Similarity	0.745	NPC245760
Intermediate Similarity	0.745	NPC91887
Intermediate Similarity	0.745	NPC28592
Intermediate Similarity	0.745	NPC469857
Intermediate Similarity	0.745	NPC23667
Intermediate Similarity	0.745	NPC42384
Intermediate Similarity	0.745	NPC289358
Intermediate Similarity	0.745	NPC149773
Intermediate Similarity	0.745	NPC5014
Intermediate Similarity	0.7448	NPC72669
Intermediate Similarity	0.7448	NPC474517
Intermediate Similarity	0.7448	NPC476847
Intermediate Similarity	0.7448	NPC471851
Intermediate Similarity	0.7447	NPC142956
Intermediate Similarity	0.7447	NPC173978
Intermediate Similarity	0.7447	NPC234890
Intermediate Similarity	0.7447	NPC74507
Intermediate Similarity	0.7436	NPC315520
Intermediate Similarity	0.7434	NPC471682
Intermediate Similarity	0.7434	NPC474203
Intermediate Similarity	0.7434	NPC296752
Intermediate Similarity	0.7434	NPC451542
Intermediate Similarity	0.7434	NPC295712
Intermediate Similarity	0.7434	NPC66593
Intermediate Similarity	0.7434	NPC313047
Intermediate Similarity	0.7432	NPC86524
Intermediate Similarity	0.7432	NPC191976
Intermediate Similarity	0.7432	NPC475549
Intermediate Similarity	0.7429	NPC307174
Intermediate Similarity	0.7429	NPC283514
Intermediate Similarity	0.7429	NPC121168
Intermediate Similarity	0.7429	NPC244351
Intermediate Similarity	0.7426	NPC325646
Intermediate Similarity	0.7426	NPC477453
Intermediate Similarity	0.7426	NPC471668
Intermediate Similarity	0.7426	NPC28951
Intermediate Similarity	0.7424	NPC88141
Intermediate Similarity	0.7415	NPC12070
Intermediate Similarity	0.7415	NPC166480
Intermediate Similarity	0.7415	NPC282780
Intermediate Similarity	0.7415	NPC288089
Intermediate Similarity	0.741	NPC165197
Intermediate Similarity	0.7397	NPC312560
Intermediate Similarity	0.7397	NPC165612
Intermediate Similarity	0.7394	NPC137750
Intermediate Similarity	0.7391	NPC31296
Intermediate Similarity	0.7391	NPC473974
Intermediate Similarity	0.7391	NPC233165
Intermediate Similarity	0.7391	NPC258366
Intermediate Similarity	0.7391	NPC184579
Intermediate Similarity	0.7391	NPC79933
Intermediate Similarity	0.7388	NPC286222
Intermediate Similarity	0.7386	NPC145301
Intermediate Similarity	0.7386	NPC144247
Intermediate Similarity	0.7386	NPC2672
Intermediate Similarity	0.7386	NPC8493
Intermediate Similarity	0.7386	NPC10764
Intermediate Similarity	0.7386	NPC469375
Intermediate Similarity	0.7386	NPC294679
Intermediate Similarity	0.7383	NPC53206
Intermediate Similarity	0.7383	NPC245923
Intermediate Similarity	0.7383	NPC62272
Intermediate Similarity	0.7383	NPC49911

Drug Structure

NPD3299 OpenBabel08211703112D 33 36 0 0 1 0 0 0 0 0999 V2000 5.0557 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0557 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -1.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2131 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3705 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 -1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5279 1.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 -0.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 0.4865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 1.9459 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 2.4324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 10 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 8 4 1 1 0 0 0 8 13 1 0 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 24 2 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 19 27 1 6 0 0 0 20 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 23 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000928
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9820748
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.10
ALogP	-3.0663
MLogP	2.67
XLogP	2.225
HDA	7
HBD	5
Rotatable Bonds	5
TPSA	158.15
RO5 Violation	0