NPASS drugs

Drug Information

Drug ID:	NPD3300
Drug Name:	Incyclinide
Molecular Formula:	C19H17NO7
Canonical SMILES:	OC(=N)C1=C(O)C[C@H]2[C@](C1=O)(O)C(=C1[C@H](C2)Cc2c(C1=O)c(O)ccc2)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/h1-3,8-9,21-22,24,27H,4-6H2,(H2,20,26)/t8-,9-,19-/m0/s1
Standard InCHIKey:	ZXFCRFYULUUSDW-OWXODZSWSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3300

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	187
0.1-0.2	1075
0.2-0.3	2131
0.3-0.4	5937
0.4-0.5	7703
0.5-0.6	5904
0.6-0.7	6926
0.7-0.8	1014
0.8-0.85	13
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	0.8447	NPC291305
Intermediate Similarity	0.8395	NPC469973
Intermediate Similarity	0.8193	NPC295531
Intermediate Similarity	0.8156	NPC471530
Intermediate Similarity	0.8125	NPC58685
Intermediate Similarity	0.8085	NPC3224
Intermediate Similarity	0.8085	NPC231774
Intermediate Similarity	0.8085	NPC306765
Intermediate Similarity	0.8085	NPC1991
Intermediate Similarity	0.8071	NPC310540
Intermediate Similarity	0.8042	NPC34414
Intermediate Similarity	0.8042	NPC146647
Intermediate Similarity	0.8042	NPC278928
Intermediate Similarity	0.7986	NPC55949
Intermediate Similarity	0.7973	NPC305060
Intermediate Similarity	0.7961	NPC29932
Intermediate Similarity	0.7958	NPC96915
Intermediate Similarity	0.7945	NPC171968
Intermediate Similarity	0.7931	NPC244699
Intermediate Similarity	0.7905	NPC272268
Intermediate Similarity	0.7891	NPC472262
Intermediate Similarity	0.7891	NPC287604
Intermediate Similarity	0.7891	NPC161964
Intermediate Similarity	0.7891	NPC50924
Intermediate Similarity	0.7887	NPC103540
Intermediate Similarity	0.7881	NPC477275
Intermediate Similarity	0.7877	NPC246693
Intermediate Similarity	0.7877	NPC242358
Intermediate Similarity	0.7877	NPC110609
Intermediate Similarity	0.7877	NPC17843
Intermediate Similarity	0.7872	NPC375356
Intermediate Similarity	0.7871	NPC94781
Intermediate Similarity	0.7857	NPC136878
Intermediate Similarity	0.7852	NPC245923
Intermediate Similarity	0.7852	NPC147418
Intermediate Similarity	0.7847	NPC247250
Intermediate Similarity	0.7847	NPC237225
Intermediate Similarity	0.7847	NPC48248
Intermediate Similarity	0.7847	NPC767
Intermediate Similarity	0.7843	NPC48130
Intermediate Similarity	0.7843	NPC79627
Intermediate Similarity	0.7843	NPC300684
Intermediate Similarity	0.7843	NPC218866
Intermediate Similarity	0.7843	NPC84568
Intermediate Similarity	0.7838	NPC283088
Intermediate Similarity	0.7823	NPC53896
Intermediate Similarity	0.7823	NPC294226
Intermediate Similarity	0.7823	NPC115458
Intermediate Similarity	0.7821	NPC44378
Intermediate Similarity	0.7821	NPC280753
Intermediate Similarity	0.7817	NPC173978
Intermediate Similarity	0.7817	NPC74507
Intermediate Similarity	0.7817	NPC199273
Intermediate Similarity	0.7817	NPC234890
Intermediate Similarity	0.781	NPC477453
Intermediate Similarity	0.7808	NPC205992
Intermediate Similarity	0.7801	NPC300274
Intermediate Similarity	0.78	NPC230811
Intermediate Similarity	0.7793	NPC171460
Intermediate Similarity	0.7792	NPC170055
Intermediate Similarity	0.7785	NPC474813
Intermediate Similarity	0.7785	NPC155211
Intermediate Similarity	0.7785	NPC472308
Intermediate Similarity	0.7785	NPC474311
Intermediate Similarity	0.7778	NPC143898
Intermediate Similarity	0.7778	NPC199936
Intermediate Similarity	0.777	NPC12070
Intermediate Similarity	0.7762	NPC123506
Intermediate Similarity	0.7755	NPC175738
Intermediate Similarity	0.7755	NPC70622
Intermediate Similarity	0.7746	NPC273683
Intermediate Similarity	0.7742	NPC285122
Intermediate Similarity	0.774	NPC199253
Intermediate Similarity	0.774	NPC136588
Intermediate Similarity	0.774	NPC117609
Intermediate Similarity	0.774	NPC198305
Intermediate Similarity	0.7724	NPC96024
Intermediate Similarity	0.7724	NPC282923
Intermediate Similarity	0.7722	NPC205918
Intermediate Similarity	0.7718	NPC249272
Intermediate Similarity	0.7718	NPC80035
Intermediate Similarity	0.7714	NPC206778
Intermediate Similarity	0.7714	NPC285829
Intermediate Similarity	0.7712	NPC85310
Intermediate Similarity	0.7712	NPC257644
Intermediate Similarity	0.7712	NPC469520
Intermediate Similarity	0.7708	NPC51037
Intermediate Similarity	0.7703	NPC225051
Intermediate Similarity	0.7703	NPC114183
Intermediate Similarity	0.7703	NPC4170
Intermediate Similarity	0.7701	NPC289223
Intermediate Similarity	0.7697	NPC225243
Intermediate Similarity	0.7692	NPC472135
Intermediate Similarity	0.7688	NPC314257
Intermediate Similarity	0.7687	NPC72669
Intermediate Similarity	0.7687	NPC85342
Intermediate Similarity	0.7687	NPC17083
Intermediate Similarity	0.7687	NPC474517
Intermediate Similarity	0.7682	NPC416
Intermediate Similarity	0.7682	NPC206207
Intermediate Similarity	0.7682	NPC173980
Intermediate Similarity	0.7682	NPC61398
Intermediate Similarity	0.7682	NPC13715
Intermediate Similarity	0.7677	NPC471683
Intermediate Similarity	0.7676	NPC307174
Intermediate Similarity	0.7671	NPC99731
Intermediate Similarity	0.7671	NPC25736
Intermediate Similarity	0.767	NPC39528
Intermediate Similarity	0.7667	NPC193358
Intermediate Similarity	0.7667	NPC475549
Intermediate Similarity	0.7667	NPC7464
Intermediate Similarity	0.7667	NPC315275
Intermediate Similarity	0.7662	NPC471682
Intermediate Similarity	0.7662	NPC238629
Intermediate Similarity	0.7655	NPC72667
Intermediate Similarity	0.7651	NPC288089
Intermediate Similarity	0.7651	NPC270899
Intermediate Similarity	0.7643	NPC232178
Intermediate Similarity	0.764	NPC313299
Intermediate Similarity	0.7636	NPC329647
Intermediate Similarity	0.7636	NPC470735
Intermediate Similarity	0.7635	NPC309430
Intermediate Similarity	0.7632	NPC114620
Intermediate Similarity	0.7632	NPC103337
Intermediate Similarity	0.7632	NPC294330
Intermediate Similarity	0.7632	NPC472903
Intermediate Similarity	0.7627	NPC317727
Intermediate Similarity	0.7622	NPC135062
Intermediate Similarity	0.7619	NPC108129
Intermediate Similarity	0.7616	NPC290030
Intermediate Similarity	0.7616	NPC53001
Intermediate Similarity	0.7616	NPC277559
Intermediate Similarity	0.7616	NPC238108
Intermediate Similarity	0.7613	NPC477409
Intermediate Similarity	0.7603	NPC165257
Intermediate Similarity	0.76	NPC281513
Intermediate Similarity	0.76	NPC22222
Intermediate Similarity	0.76	NPC258502
Intermediate Similarity	0.7597	NPC474300
Intermediate Similarity	0.7597	NPC291078
Intermediate Similarity	0.7595	NPC120171
Intermediate Similarity	0.7595	NPC478219
Intermediate Similarity	0.7589	NPC7151
Intermediate Similarity	0.7589	NPC216297
Intermediate Similarity	0.7589	NPC473662
Intermediate Similarity	0.7586	NPC160499
Intermediate Similarity	0.7586	NPC295202
Intermediate Similarity	0.7586	NPC136342
Intermediate Similarity	0.7586	NPC49647
Intermediate Similarity	0.7586	NPC227741
Intermediate Similarity	0.7586	NPC254492
Intermediate Similarity	0.7584	NPC52407
Intermediate Similarity	0.7584	NPC138472
Intermediate Similarity	0.7582	NPC220496
Intermediate Similarity	0.7582	NPC32749
Intermediate Similarity	0.7582	NPC169452
Intermediate Similarity	0.7582	NPC181560
Intermediate Similarity	0.7582	NPC203063
Intermediate Similarity	0.7582	NPC42262
Intermediate Similarity	0.7582	NPC37992
Intermediate Similarity	0.7582	NPC147542
Intermediate Similarity	0.7582	NPC327916
Intermediate Similarity	0.7582	NPC241349
Intermediate Similarity	0.758	NPC215593
Intermediate Similarity	0.758	NPC10842
Intermediate Similarity	0.7569	NPC68756
Intermediate Similarity	0.7569	NPC474766
Intermediate Similarity	0.7569	NPC152525
Intermediate Similarity	0.7569	NPC142956
Intermediate Similarity	0.7566	NPC50615
Intermediate Similarity	0.7566	NPC473779
Intermediate Similarity	0.7566	NPC91887
Intermediate Similarity	0.7566	NPC141368
Intermediate Similarity	0.7566	NPC157284
Intermediate Similarity	0.7566	NPC42384
Intermediate Similarity	0.7566	NPC297797
Intermediate Similarity	0.7566	NPC23667
Intermediate Similarity	0.7566	NPC5014
Intermediate Similarity	0.7566	NPC114333
Intermediate Similarity	0.7566	NPC46242
Intermediate Similarity	0.7566	NPC289358
Intermediate Similarity	0.7566	NPC87723
Intermediate Similarity	0.7566	NPC477849
Intermediate Similarity	0.7566	NPC165191
Intermediate Similarity	0.7566	NPC473479
Intermediate Similarity	0.7566	NPC245760
Intermediate Similarity	0.7566	NPC51531
Intermediate Similarity	0.7566	NPC149773
Intermediate Similarity	0.7566	NPC469857
Intermediate Similarity	0.7566	NPC28592
Intermediate Similarity	0.7562	NPC478220
Intermediate Similarity	0.7554	NPC108288
Intermediate Similarity	0.7552	NPC244351
Intermediate Similarity	0.7552	NPC282577
Intermediate Similarity	0.7551	NPC474546
Intermediate Similarity	0.7551	NPC109123
Intermediate Similarity	0.7551	NPC276238
Intermediate Similarity	0.7551	NPC92624
Intermediate Similarity	0.755	NPC191976
Intermediate Similarity	0.755	NPC86524

Drug Structure

NPD3300 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 -2.5279 1.4595 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 -3.3705 0.0000 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 -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 -2.5279 -2.4324 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 -4.2131 0.4865 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 2 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 23 2 0 0 0 0 16 19 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 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 21 29 1 0 0 0 0 22 30 1 0 0 0 0 24 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
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.10
ALogP	-2.5627
MLogP	2.67
XLogP	2.072
HDA	7
HBD	6
Rotatable Bonds	6
TPSA	159.14
RO5 Violation	1