NPASS drugs

Drug Information

Drug ID:	NPD7426
Drug Name:	Dofequidar
Molecular Formula:	C30H31N3O3
Canonical SMILES:	OC(CN1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)COc1cccc2c1cccn2
Standard InCHI:	InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2
Standard InCHIKey:	KLWUUPVJTLHYIM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7426

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	328
0.1-0.2	1653
0.2-0.3	9392
0.3-0.4	4065
0.4-0.5	11367
0.5-0.6	2433
0.6-0.7	1375
0.7-0.8	277
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	0.7991	NPC99891
Intermediate Similarity	0.7907	NPC174672
Intermediate Similarity	0.788	NPC264176
Intermediate Similarity	0.7873	NPC128115
Intermediate Similarity	0.7826	NPC474183
Intermediate Similarity	0.7824	NPC469589
Intermediate Similarity	0.7783	NPC184680
Intermediate Similarity	0.7749	NPC470785
Intermediate Similarity	0.7749	NPC470784
Intermediate Similarity	0.7742	NPC174758
Intermediate Similarity	0.7721	NPC165349
Intermediate Similarity	0.7721	NPC274291
Intermediate Similarity	0.7721	NPC264166
Intermediate Similarity	0.7721	NPC36229
Intermediate Similarity	0.7721	NPC118832
Intermediate Similarity	0.7721	NPC329708
Intermediate Similarity	0.7721	NPC47059
Intermediate Similarity	0.7721	NPC16452
Intermediate Similarity	0.7721	NPC476581
Intermediate Similarity	0.7717	NPC112206
Intermediate Similarity	0.7717	NPC202605
Intermediate Similarity	0.7692	NPC152768
Intermediate Similarity	0.7692	NPC148183
Intermediate Similarity	0.766	NPC472434
Intermediate Similarity	0.7658	NPC305984
Intermediate Similarity	0.7655	NPC473449
Intermediate Similarity	0.7626	NPC167860
Intermediate Similarity	0.7626	NPC290689
Intermediate Similarity	0.7626	NPC123976
Intermediate Similarity	0.7625	NPC472435
Intermediate Similarity	0.7611	NPC322482
Intermediate Similarity	0.7604	NPC472111
Intermediate Similarity	0.7602	NPC471080
Intermediate Similarity	0.7602	NPC469592
Intermediate Similarity	0.7589	NPC193267
Intermediate Similarity	0.7589	NPC213530
Intermediate Similarity	0.7581	NPC31930
Intermediate Similarity	0.7576	NPC329631
Intermediate Similarity	0.7565	NPC201508
Intermediate Similarity	0.7558	NPC285558
Intermediate Similarity	0.7557	NPC472098
Intermediate Similarity	0.7545	NPC470020
Intermediate Similarity	0.7545	NPC303658
Intermediate Similarity	0.7544	NPC319232
Intermediate Similarity	0.7544	NPC24370
Intermediate Similarity	0.7542	NPC75179
Intermediate Similarity	0.7534	NPC287208
Intermediate Similarity	0.7534	NPC274982
Intermediate Similarity	0.7531	NPC472436
Intermediate Similarity	0.7522	NPC60621
Intermediate Similarity	0.7512	NPC200836
Intermediate Similarity	0.7511	NPC110151
Intermediate Similarity	0.75	NPC96584
Intermediate Similarity	0.75	NPC255800
Intermediate Similarity	0.75	NPC323752
Intermediate Similarity	0.7488	NPC4071
Intermediate Similarity	0.7488	NPC476582
Intermediate Similarity	0.7488	NPC476578
Intermediate Similarity	0.7477	NPC202768
Intermediate Similarity	0.7477	NPC53069
Intermediate Similarity	0.7477	NPC296482
Intermediate Similarity	0.7469	NPC189079
Intermediate Similarity	0.7467	NPC469594
Intermediate Similarity	0.746	NPC478010
Intermediate Similarity	0.7455	NPC82548
Intermediate Similarity	0.7455	NPC470931
Intermediate Similarity	0.7434	NPC17565
Intermediate Similarity	0.7427	NPC133609
Intermediate Similarity	0.7424	NPC21638
Intermediate Similarity	0.7419	NPC227824
Intermediate Similarity	0.7418	NPC258048
Intermediate Similarity	0.7417	NPC270515
Intermediate Similarity	0.7411	NPC237740
Intermediate Similarity	0.7409	NPC132385
Intermediate Similarity	0.7403	NPC471762
Intermediate Similarity	0.7403	NPC314954
Intermediate Similarity	0.7401	NPC472099
Intermediate Similarity	0.7399	NPC171409
Intermediate Similarity	0.7399	NPC96405
Intermediate Similarity	0.7385	NPC295898
Intermediate Similarity	0.738	NPC65277
Intermediate Similarity	0.738	NPC122436
Intermediate Similarity	0.7373	NPC131486
Intermediate Similarity	0.7373	NPC101350
Intermediate Similarity	0.7373	NPC11017
Intermediate Similarity	0.7368	NPC310118
Intermediate Similarity	0.7364	NPC78609
Intermediate Similarity	0.7362	NPC477549
Intermediate Similarity	0.7352	NPC475774
Intermediate Similarity	0.7352	NPC53144
Intermediate Similarity	0.735	NPC141053
Intermediate Similarity	0.7339	NPC232727
Intermediate Similarity	0.7339	NPC260434
Intermediate Similarity	0.7336	NPC210434
Intermediate Similarity	0.7331	NPC235685
Intermediate Similarity	0.7328	NPC194740
Intermediate Similarity	0.7328	NPC66777
Intermediate Similarity	0.732	NPC478009
Intermediate Similarity	0.7319	NPC253675
Intermediate Similarity	0.7318	NPC327592
Intermediate Similarity	0.7317	NPC478006
Intermediate Similarity	0.7316	NPC470018
Intermediate Similarity	0.7315	NPC267928
Intermediate Similarity	0.7308	NPC49547
Intermediate Similarity	0.7308	NPC469554
Intermediate Similarity	0.7297	NPC475910
Intermediate Similarity	0.7296	NPC326363
Intermediate Similarity	0.7292	NPC208522
Intermediate Similarity	0.729	NPC133140
Intermediate Similarity	0.729	NPC195268
Intermediate Similarity	0.7289	NPC236668
Intermediate Similarity	0.7288	NPC295228
Intermediate Similarity	0.7285	NPC317373
Intermediate Similarity	0.7284	NPC74575
Intermediate Similarity	0.728	NPC124300
Intermediate Similarity	0.728	NPC72905
Intermediate Similarity	0.7277	NPC473105
Intermediate Similarity	0.7261	NPC216612
Intermediate Similarity	0.7261	NPC310618
Intermediate Similarity	0.7257	NPC146976
Intermediate Similarity	0.7257	NPC285343
Intermediate Similarity	0.7252	NPC313189
Intermediate Similarity	0.725	NPC316224
Intermediate Similarity	0.725	NPC291609
Intermediate Similarity	0.7246	NPC150048
Intermediate Similarity	0.7246	NPC203754
Intermediate Similarity	0.7237	NPC173080
Intermediate Similarity	0.7237	NPC473822
Intermediate Similarity	0.7237	NPC23614
Intermediate Similarity	0.7237	NPC100079
Intermediate Similarity	0.7237	NPC473041
Intermediate Similarity	0.7232	NPC5145
Intermediate Similarity	0.7232	NPC11464
Intermediate Similarity	0.7227	NPC328596
Intermediate Similarity	0.7227	NPC328318
Intermediate Similarity	0.7225	NPC170114
Intermediate Similarity	0.7224	NPC244543
Intermediate Similarity	0.7222	NPC24019
Intermediate Similarity	0.7215	NPC234197
Intermediate Similarity	0.7215	NPC315957
Intermediate Similarity	0.7212	NPC283152
Intermediate Similarity	0.7211	NPC315467
Intermediate Similarity	0.721	NPC186351
Intermediate Similarity	0.7209	NPC471448
Intermediate Similarity	0.7207	NPC238457
Intermediate Similarity	0.7205	NPC313804
Intermediate Similarity	0.7205	NPC315804
Intermediate Similarity	0.7202	NPC239954
Intermediate Similarity	0.7202	NPC91868
Intermediate Similarity	0.7202	NPC63971
Intermediate Similarity	0.719	NPC219963
Intermediate Similarity	0.7189	NPC13880
Intermediate Similarity	0.7189	NPC473053
Intermediate Similarity	0.7186	NPC118121
Intermediate Similarity	0.7181	NPC235076
Intermediate Similarity	0.7181	NPC470549
Intermediate Similarity	0.7177	NPC284685
Intermediate Similarity	0.7176	NPC289786
Intermediate Similarity	0.7176	NPC279401
Intermediate Similarity	0.7176	NPC79293
Intermediate Similarity	0.7176	NPC198673
Intermediate Similarity	0.7175	NPC193238
Intermediate Similarity	0.7175	NPC135549
Intermediate Similarity	0.7173	NPC325976
Intermediate Similarity	0.7168	NPC318299
Intermediate Similarity	0.7164	NPC26850
Intermediate Similarity	0.7162	NPC314270
Intermediate Similarity	0.7161	NPC101543
Intermediate Similarity	0.7157	NPC471178
Intermediate Similarity	0.7156	NPC85273
Intermediate Similarity	0.7149	NPC288349
Intermediate Similarity	0.7149	NPC278525
Intermediate Similarity	0.7149	NPC81939
Intermediate Similarity	0.7143	NPC137353
Intermediate Similarity	0.7143	NPC177404
Intermediate Similarity	0.7137	NPC157931
Intermediate Similarity	0.7137	NPC317752
Intermediate Similarity	0.7137	NPC476287
Intermediate Similarity	0.7136	NPC19872
Intermediate Similarity	0.7131	NPC152620
Intermediate Similarity	0.7131	NPC220852
Intermediate Similarity	0.713	NPC46451
Intermediate Similarity	0.713	NPC476106
Intermediate Similarity	0.7125	NPC475816
Intermediate Similarity	0.7123	NPC168911
Intermediate Similarity	0.7119	NPC475666
Intermediate Similarity	0.7113	NPC28945
Intermediate Similarity	0.7109	NPC478012
Intermediate Similarity	0.7107	NPC142385
Intermediate Similarity	0.7106	NPC476997
Intermediate Similarity	0.7106	NPC311906
Intermediate Similarity	0.7104	NPC470586
Intermediate Similarity	0.7103	NPC88923
Intermediate Similarity	0.7103	NPC100734
Intermediate Similarity	0.7103	NPC315634
Intermediate Similarity	0.7102	NPC26543
Intermediate Similarity	0.71	NPC477533
Intermediate Similarity	0.7097	NPC53534
Intermediate Similarity	0.7094	NPC214980
Intermediate Similarity	0.7093	NPC251160

Drug Structure

NPD7426 OpenBabel08211712022D 37 41 0 0 1 0 0 0 0 0999 V2000 11.2583 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 2.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 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 9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 3 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 0.0000 1.0000 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 8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 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 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 23 2 0 0 0 0 10 23 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 28 2 0 0 0 0 16 31 2 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 33 1 0 0 0 0 21 25 1 0 0 0 0 21 32 1 0 0 0 0 22 25 1 0 0 0 0 22 36 1 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 28 36 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 35 2 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016839
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	213040
ChEBI
CAS Number

Drug Properties

Molecular Weight	481.24
ALogP	-1.3615
MLogP	4.1
XLogP	7.346
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	65.9
RO5 Violation	1