NPASS drugs

Drug Information

Drug ID:	NPD6567
Drug Name:
Molecular Formula:	C26H29N3O2
Canonical SMILES:	COc1c2c(CN(C2=O)CCC2CCN(CC2)Cc2ccccc2)nc2c1cccc2
Standard InCHI:	InChI=1S/C26H29N3O2/c1-31-25-21-9-5-6-10-22(21)27-23-18-29(26(30)24(23)25)16-13-19-11-14-28(15-12-19)17-20-7-3-2-4-8-20/h2-10,19H,11-18H2,1H3
Standard InCHIKey:	UQMVECQBCVBXGA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6567

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	380
0.1-0.2	2151
0.2-0.3	9546
0.3-0.4	3513
0.4-0.5	11205
0.5-0.6	2356
0.6-0.7	1454
0.7-0.8	273
0.8-0.85	12
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	0.8278	NPC323969
Intermediate Similarity	0.8263	NPC471762
Intermediate Similarity	0.8216	NPC157931
Intermediate Similarity	0.8204	NPC264176
Intermediate Similarity	0.8178	NPC66777
Intermediate Similarity	0.8131	NPC257851
Intermediate Similarity	0.8048	NPC305984
Intermediate Similarity	0.8047	NPC478078
Intermediate Similarity	0.8029	NPC472098
Intermediate Similarity	0.8019	NPC269367
Intermediate Similarity	0.8	NPC152768
Intermediate Similarity	0.8	NPC148183
Intermediate Similarity	0.7934	NPC472099
Intermediate Similarity	0.7867	NPC16066
Intermediate Similarity	0.785	NPC128115
Intermediate Similarity	0.7844	NPC311906
Intermediate Similarity	0.7783	NPC329631
Intermediate Similarity	0.7767	NPC295898
Intermediate Similarity	0.7721	NPC298436
Intermediate Similarity	0.7706	NPC21638
Intermediate Similarity	0.7692	NPC14325
Intermediate Similarity	0.7692	NPC28848
Intermediate Similarity	0.7682	NPC194740
Intermediate Similarity	0.7679	NPC184680
Intermediate Similarity	0.7678	NPC471304
Intermediate Similarity	0.7674	NPC96321
Intermediate Similarity	0.7674	NPC473041
Intermediate Similarity	0.7667	NPC287208
Intermediate Similarity	0.7664	NPC322064
Intermediate Similarity	0.766	NPC26850
Intermediate Similarity	0.7653	NPC151781
Intermediate Similarity	0.7653	NPC316181
Intermediate Similarity	0.7653	NPC74562
Intermediate Similarity	0.7644	NPC474183
Intermediate Similarity	0.7644	NPC470785
Intermediate Similarity	0.7644	NPC470784
Intermediate Similarity	0.763	NPC174672
Intermediate Similarity	0.7597	NPC303374
Intermediate Similarity	0.7593	NPC303658
Intermediate Similarity	0.758	NPC122436
Intermediate Similarity	0.7571	NPC315638
Intermediate Similarity	0.7571	NPC313796
Intermediate Similarity	0.7571	NPC313345
Intermediate Similarity	0.7571	NPC314855
Intermediate Similarity	0.7566	NPC101350
Intermediate Similarity	0.7564	NPC53534
Intermediate Similarity	0.7561	NPC472116
Intermediate Similarity	0.7559	NPC146418
Intermediate Similarity	0.7556	NPC477549
Intermediate Similarity	0.7547	NPC174758
Intermediate Similarity	0.7545	NPC97746
Intermediate Similarity	0.7544	NPC72905
Intermediate Similarity	0.7536	NPC315545
Intermediate Similarity	0.7536	NPC314297
Intermediate Similarity	0.7536	NPC243850
Intermediate Similarity	0.7534	NPC220851
Intermediate Similarity	0.7532	NPC63971
Intermediate Similarity	0.7532	NPC91868
Intermediate Similarity	0.7523	NPC308137
Intermediate Similarity	0.7523	NPC310211
Intermediate Similarity	0.7522	NPC235685
Intermediate Similarity	0.7512	NPC131885
Intermediate Similarity	0.7512	NPC66210
Intermediate Similarity	0.75	NPC82548
Intermediate Similarity	0.75	NPC258480
Intermediate Similarity	0.75	NPC322482
Intermediate Similarity	0.75	NPC26872
Intermediate Similarity	0.7489	NPC478083
Intermediate Similarity	0.7489	NPC198503
Intermediate Similarity	0.7488	NPC472111
Intermediate Similarity	0.7477	NPC288987
Intermediate Similarity	0.7467	NPC141053
Intermediate Similarity	0.7466	NPC473449
Intermediate Similarity	0.7465	NPC169402
Intermediate Similarity	0.7464	NPC471944
Intermediate Similarity	0.7463	NPC133003
Intermediate Similarity	0.7456	NPC475816
Intermediate Similarity	0.7455	NPC216612
Intermediate Similarity	0.7454	NPC116238
Intermediate Similarity	0.7453	NPC4687
Intermediate Similarity	0.7453	NPC249583
Intermediate Similarity	0.7443	NPC150239
Intermediate Similarity	0.7434	NPC253675
Intermediate Similarity	0.7431	NPC46561
Intermediate Similarity	0.743	NPC314834
Intermediate Similarity	0.743	NPC470020
Intermediate Similarity	0.7426	NPC141612
Intermediate Similarity	0.7426	NPC17273
Intermediate Similarity	0.7426	NPC311858
Intermediate Similarity	0.7426	NPC135601
Intermediate Similarity	0.7422	NPC196718
Intermediate Similarity	0.7422	NPC102593
Intermediate Similarity	0.7406	NPC300156
Intermediate Similarity	0.7406	NPC45190
Intermediate Similarity	0.7404	NPC244543
Intermediate Similarity	0.7401	NPC473187
Intermediate Similarity	0.7378	NPC260434
Intermediate Similarity	0.7376	NPC79062
Intermediate Similarity	0.7376	NPC472107
Intermediate Similarity	0.7376	NPC282103
Intermediate Similarity	0.7373	NPC477979
Intermediate Similarity	0.7371	NPC270918
Intermediate Similarity	0.7371	NPC53344
Intermediate Similarity	0.7359	NPC142385
Intermediate Similarity	0.7358	NPC314648
Intermediate Similarity	0.7358	NPC177404
Intermediate Similarity	0.7353	NPC111602
Intermediate Similarity	0.7353	NPC196251
Intermediate Similarity	0.7353	NPC102338
Intermediate Similarity	0.7353	NPC63199
Intermediate Similarity	0.7352	NPC247803
Intermediate Similarity	0.7345	NPC473186
Intermediate Similarity	0.7344	NPC100734
Intermediate Similarity	0.7344	NPC315634
Intermediate Similarity	0.7344	NPC88923
Intermediate Similarity	0.7343	NPC198401
Intermediate Similarity	0.7342	NPC205372
Intermediate Similarity	0.734	NPC478077
Intermediate Similarity	0.7339	NPC274982
Intermediate Similarity	0.7333	NPC329793
Intermediate Similarity	0.7333	NPC329747
Intermediate Similarity	0.733	NPC60621
Intermediate Similarity	0.733	NPC472113
Intermediate Similarity	0.7328	NPC81939
Intermediate Similarity	0.7322	NPC191489
Intermediate Similarity	0.7321	NPC74575
Intermediate Similarity	0.7319	NPC137353
Intermediate Similarity	0.7317	NPC472112
Intermediate Similarity	0.7315	NPC87413
Intermediate Similarity	0.7313	NPC473105
Intermediate Similarity	0.7311	NPC41216
Intermediate Similarity	0.7308	NPC245916
Intermediate Similarity	0.7303	NPC152620
Intermediate Similarity	0.7302	NPC469589
Intermediate Similarity	0.7301	NPC217176
Intermediate Similarity	0.7296	NPC475666
Intermediate Similarity	0.7295	NPC198673
Intermediate Similarity	0.729	NPC193238
Intermediate Similarity	0.7286	NPC84347
Intermediate Similarity	0.7285	NPC174760
Intermediate Similarity	0.7284	NPC188400
Intermediate Similarity	0.7282	NPC129909
Intermediate Similarity	0.7281	NPC39370
Intermediate Similarity	0.728	NPC284685
Intermediate Similarity	0.7277	NPC243058
Intermediate Similarity	0.7277	NPC470018
Intermediate Similarity	0.7273	NPC477066
Intermediate Similarity	0.7273	NPC267928
Intermediate Similarity	0.7269	NPC49547
Intermediate Similarity	0.7269	NPC474192
Intermediate Similarity	0.7269	NPC475720
Intermediate Similarity	0.7269	NPC477516
Intermediate Similarity	0.7268	NPC194881
Intermediate Similarity	0.7256	NPC475910
Intermediate Similarity	0.7255	NPC90415
Intermediate Similarity	0.7255	NPC204385
Intermediate Similarity	0.7251	NPC294909
Intermediate Similarity	0.7251	NPC254240
Intermediate Similarity	0.7251	NPC312870
Intermediate Similarity	0.7251	NPC128265
Intermediate Similarity	0.7251	NPC199851
Intermediate Similarity	0.7244	NPC140296
Intermediate Similarity	0.7241	NPC478082
Intermediate Similarity	0.7241	NPC472119
Intermediate Similarity	0.7241	NPC203635
Intermediate Similarity	0.7241	NPC477067
Intermediate Similarity	0.7241	NPC478081
Intermediate Similarity	0.7238	NPC474916
Intermediate Similarity	0.7238	NPC168911
Intermediate Similarity	0.7236	NPC312872
Intermediate Similarity	0.7233	NPC324091
Intermediate Similarity	0.7233	NPC45389
Intermediate Similarity	0.723	NPC317572
Intermediate Similarity	0.722	NPC478141
Intermediate Similarity	0.7204	NPC81535
Intermediate Similarity	0.7198	NPC138370
Intermediate Similarity	0.7191	NPC17437
Intermediate Similarity	0.7189	NPC123976
Intermediate Similarity	0.7189	NPC167860
Intermediate Similarity	0.7185	NPC329982
Intermediate Similarity	0.7182	NPC469928
Intermediate Similarity	0.7182	NPC330009
Intermediate Similarity	0.7178	NPC15840
Intermediate Similarity	0.7175	NPC280799
Intermediate Similarity	0.7173	NPC67401
Intermediate Similarity	0.7171	NPC194040
Intermediate Similarity	0.7169	NPC471080
Intermediate Similarity	0.7169	NPC469592
Intermediate Similarity	0.7163	NPC55493
Intermediate Similarity	0.7163	NPC238457
Intermediate Similarity	0.7157	NPC470003
Intermediate Similarity	0.7157	NPC21429
Intermediate Similarity	0.7156	NPC239954
Intermediate Similarity	0.7156	NPC187501
Intermediate Similarity	0.7156	NPC220337
Intermediate Similarity	0.7143	NPC102592
Intermediate Similarity	0.7143	NPC79356
Intermediate Similarity	0.7137	NPC75179
Intermediate Similarity	0.7136	NPC50562
Intermediate Similarity	0.7124	NPC148889

Drug Structure

NPD6567 OpenBabel08211710072D 31 35 0 0 0 0 0 0 0 0999 V2000 4.0827 -0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 2.9345 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 -0.8660 1.5000 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 -2.5981 2.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 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 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.0685 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -0.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 22 2 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 23 1 0 0 0 0 18 29 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 31 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010109
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	178654
ChEBI
CAS Number

Drug Properties

Molecular Weight	415.23
ALogP	-1.7855
MLogP	3.77
XLogP	5.474
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	45.67
RO5 Violation	1