NPASS drugs

Drug Information

Drug ID:	NPD4926
Drug Name:
Molecular Formula:	C22H21N3O5
Canonical SMILES:	CNCCn1c(=O)c2cc(OC)c(cc2c2c1c1cc3OCOc3cc1nc2)OC
Standard InCHI:	InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3
Standard InCHIKey:	BAORCAMWLWRZQG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4926

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	447
0.1-0.2	2573
0.2-0.3	9532
0.3-0.4	4268
0.4-0.5	10266
0.5-0.6	2363
0.6-0.7	1204
0.7-0.8	224
0.8-0.85	12
0.85-0.9	1
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
High Similarity	0.8652	NPC253675
Intermediate Similarity	0.8465	NPC303374
Intermediate Similarity	0.8136	NPC22481
Intermediate Similarity	0.808	NPC313189
Intermediate Similarity	0.807	NPC146976
Intermediate Similarity	0.8062	NPC296482
Intermediate Similarity	0.8062	NPC53069
Intermediate Similarity	0.8062	NPC202768
Intermediate Similarity	0.8033	NPC270515
Intermediate Similarity	0.8033	NPC182907
Intermediate Similarity	0.8033	NPC189903
Intermediate Similarity	0.8026	NPC236668
Intermediate Similarity	0.8008	NPC278525
Intermediate Similarity	0.7992	NPC108342
Intermediate Similarity	0.792	NPC135549
Intermediate Similarity	0.7905	NPC88923
Intermediate Similarity	0.7905	NPC100734
Intermediate Similarity	0.7905	NPC315634
Intermediate Similarity	0.7904	NPC96405
Intermediate Similarity	0.7904	NPC171409
Intermediate Similarity	0.7901	NPC84164
Intermediate Similarity	0.7901	NPC207283
Intermediate Similarity	0.7897	NPC472099
Intermediate Similarity	0.7866	NPC132385
Intermediate Similarity	0.7851	NPC166722
Intermediate Similarity	0.7837	NPC124313
Intermediate Similarity	0.7812	NPC234197
Intermediate Similarity	0.7787	NPC210296
Intermediate Similarity	0.7782	NPC24019
Intermediate Similarity	0.7769	NPC477549
Intermediate Similarity	0.7768	NPC4071
Intermediate Similarity	0.7768	NPC476582
Intermediate Similarity	0.7768	NPC476578
Intermediate Similarity	0.7754	NPC210434
Intermediate Similarity	0.7753	NPC36229
Intermediate Similarity	0.7753	NPC476581
Intermediate Similarity	0.7753	NPC16452
Intermediate Similarity	0.7751	NPC137353
Intermediate Similarity	0.7747	NPC191489
Intermediate Similarity	0.7741	NPC66777
Intermediate Similarity	0.7741	NPC471762
Intermediate Similarity	0.7733	NPC477019
Intermediate Similarity	0.7724	NPC142385
Intermediate Similarity	0.7722	NPC322482
Intermediate Similarity	0.7708	NPC284685
Intermediate Similarity	0.7699	NPC157931
Intermediate Similarity	0.7692	NPC305984
Intermediate Similarity	0.7689	NPC5374
Intermediate Similarity	0.7689	NPC21638
Intermediate Similarity	0.7683	NPC72905
Intermediate Similarity	0.768	NPC183537
Intermediate Similarity	0.768	NPC77878
Intermediate Similarity	0.7673	NPC41501
Intermediate Similarity	0.7662	NPC470020
Intermediate Similarity	0.766	NPC100079
Intermediate Similarity	0.766	NPC23614
Intermediate Similarity	0.7657	NPC470018
Intermediate Similarity	0.7654	NPC90875
Intermediate Similarity	0.7644	NPC71124
Intermediate Similarity	0.7639	NPC149471
Intermediate Similarity	0.7639	NPC271215
Intermediate Similarity	0.7633	NPC101350
Intermediate Similarity	0.7623	NPC295228
Intermediate Similarity	0.7621	NPC31930
Intermediate Similarity	0.7607	NPC235076
Intermediate Similarity	0.7602	NPC168922
Intermediate Similarity	0.7598	NPC268077
Intermediate Similarity	0.7597	NPC264176
Intermediate Similarity	0.7593	NPC311906
Intermediate Similarity	0.7592	NPC235685
Intermediate Similarity	0.7586	NPC188420
Intermediate Similarity	0.7574	NPC148183
Intermediate Similarity	0.7574	NPC152768
Intermediate Similarity	0.7573	NPC122436
Intermediate Similarity	0.7572	NPC49547
Intermediate Similarity	0.7564	NPC162530
Intermediate Similarity	0.7563	NPC60621
Intermediate Similarity	0.756	NPC1608
Intermediate Similarity	0.7555	NPC207971
Intermediate Similarity	0.7553	NPC46451
Intermediate Similarity	0.7545	NPC254957
Intermediate Similarity	0.7543	NPC174758
Intermediate Similarity	0.7541	NPC172222
Intermediate Similarity	0.7531	NPC280272
Intermediate Similarity	0.7521	NPC251160
Intermediate Similarity	0.7521	NPC202605
Intermediate Similarity	0.7521	NPC316981
Intermediate Similarity	0.7521	NPC112206
Intermediate Similarity	0.75	NPC99891
Intermediate Similarity	0.75	NPC82548
Intermediate Similarity	0.75	NPC133140
Intermediate Similarity	0.75	NPC195268
Intermediate Similarity	0.75	NPC233334
Intermediate Similarity	0.7489	NPC266931
Intermediate Similarity	0.7479	NPC478078
Intermediate Similarity	0.7479	NPC74575
Intermediate Similarity	0.7459	NPC260434
Intermediate Similarity	0.7459	NPC217176
Intermediate Similarity	0.745	NPC178858
Intermediate Similarity	0.7449	NPC246381
Intermediate Similarity	0.7449	NPC194740
Intermediate Similarity	0.7449	NPC184680
Intermediate Similarity	0.7447	NPC472098
Intermediate Similarity	0.744	NPC188400
Intermediate Similarity	0.7436	NPC123976
Intermediate Similarity	0.7436	NPC167860
Intermediate Similarity	0.743	NPC119134
Intermediate Similarity	0.7419	NPC470785
Intermediate Similarity	0.741	NPC208522
Intermediate Similarity	0.7393	NPC174672
Intermediate Similarity	0.7386	NPC216612
Intermediate Similarity	0.7386	NPC118121
Intermediate Similarity	0.7379	NPC472061
Intermediate Similarity	0.7375	NPC323969
Intermediate Similarity	0.7371	NPC15406
Intermediate Similarity	0.7371	NPC285558
Intermediate Similarity	0.7364	NPC204446
Intermediate Similarity	0.7362	NPC290689
Intermediate Similarity	0.7353	NPC274982
Intermediate Similarity	0.7349	NPC470784
Intermediate Similarity	0.7339	NPC470017
Intermediate Similarity	0.7336	NPC257851
Intermediate Similarity	0.7333	NPC213530
Intermediate Similarity	0.7333	NPC193267
Intermediate Similarity	0.7333	NPC17565
Intermediate Similarity	0.7322	NPC473513
Intermediate Similarity	0.732	NPC475816
Intermediate Similarity	0.7308	NPC4687
Intermediate Similarity	0.7308	NPC193238
Intermediate Similarity	0.7292	NPC46561
Intermediate Similarity	0.7292	NPC473041
Intermediate Similarity	0.7292	NPC303658
Intermediate Similarity	0.7292	NPC96321
Intermediate Similarity	0.7287	NPC53534
Intermediate Similarity	0.7277	NPC204385
Intermediate Similarity	0.7273	NPC315957
Intermediate Similarity	0.7269	NPC89549
Intermediate Similarity	0.7265	NPC300156
Intermediate Similarity	0.7255	NPC63971
Intermediate Similarity	0.7255	NPC91868
Intermediate Similarity	0.7252	NPC152620
Intermediate Similarity	0.7245	NPC473639
Intermediate Similarity	0.7241	NPC232727
Intermediate Similarity	0.7238	NPC55470
Intermediate Similarity	0.7234	NPC249583
Intermediate Similarity	0.7222	NPC148889
Intermediate Similarity	0.722	NPC173080
Intermediate Similarity	0.7215	NPC309845
Intermediate Similarity	0.7215	NPC471304
Intermediate Similarity	0.7213	NPC65277
Intermediate Similarity	0.7205	NPC78609
Intermediate Similarity	0.7202	NPC280799
Intermediate Similarity	0.7198	NPC176538
Intermediate Similarity	0.7191	NPC45190
Intermediate Similarity	0.719	NPC74360
Intermediate Similarity	0.7189	NPC329631
Intermediate Similarity	0.7189	NPC473105
Intermediate Similarity	0.7188	NPC173250
Intermediate Similarity	0.7185	NPC208284
Intermediate Similarity	0.7185	NPC87413
Intermediate Similarity	0.7178	NPC169402
Intermediate Similarity	0.7178	NPC313327
Intermediate Similarity	0.7177	NPC474688
Intermediate Similarity	0.7172	NPC220851
Intermediate Similarity	0.7171	NPC15801
Intermediate Similarity	0.7171	NPC470022
Intermediate Similarity	0.7165	NPC208364
Intermediate Similarity	0.7163	NPC315499
Intermediate Similarity	0.7161	NPC270918
Intermediate Similarity	0.716	NPC134637
Intermediate Similarity	0.716	NPC276657
Intermediate Similarity	0.7155	NPC287437
Intermediate Similarity	0.7154	NPC120513
Intermediate Similarity	0.7154	NPC478083
Intermediate Similarity	0.7154	NPC475844
Intermediate Similarity	0.7149	NPC92111
Intermediate Similarity	0.7149	NPC475720
Intermediate Similarity	0.7149	NPC264285
Intermediate Similarity	0.7149	NPC474192
Intermediate Similarity	0.7143	NPC474183
Intermediate Similarity	0.7137	NPC295898
Intermediate Similarity	0.7122	NPC45048
Intermediate Similarity	0.7119	NPC208084
Intermediate Similarity	0.7119	NPC472064
Intermediate Similarity	0.7109	NPC107123
Intermediate Similarity	0.7108	NPC477112
Intermediate Similarity	0.7105	NPC76748
Intermediate Similarity	0.7103	NPC6786
Intermediate Similarity	0.7102	NPC144452
Intermediate Similarity	0.7102	NPC16352
Intermediate Similarity	0.7098	NPC206201
Intermediate Similarity	0.7095	NPC116238
Intermediate Similarity	0.7093	NPC203373
Intermediate Similarity	0.7092	NPC39370
Intermediate Similarity	0.709	NPC128115
Intermediate Similarity	0.7087	NPC307963
Intermediate Similarity	0.7085	NPC319232
Intermediate Similarity	0.7085	NPC279589
Intermediate Similarity	0.7085	NPC214980
Intermediate Similarity	0.7085	NPC24370

Drug Structure

NPD4926 OpenBabel08211706322D 31 35 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 -1.5000 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 2.5981 1.5000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 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 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 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 -0.8660 2.5000 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 0.0000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 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 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 25 1 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 14 2 0 0 0 0 8 19 1 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 24 2 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 16 24 1 0 0 0 0 17 18 2 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012915
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10294813
ChEBI
CAS Number

Drug Properties

Molecular Weight	407.15
ALogP	-1.336
MLogP	3
XLogP	1.251
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	82.15
RO5 Violation	0