NPASS drugs

Drug Information

Drug ID:	NPD7673
Drug Name:	Reminertant
Molecular Formula:	C32H31ClN4O5
Canonical SMILES:	COc1cccc(c1c1cc(nn1c1ccnc2c1ccc(c2)Cl)C(=NC1(C(=O)O)C2CC3CC1CC(C2)C3)O)OC
Standard InCHI:	InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)
Standard InCHIKey:	DYLJVOXRWLXDIG-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7673

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	413
0.1-0.2	1982
0.2-0.3	8829
0.3-0.4	5529
0.4-0.5	11105
0.5-0.6	2175
0.6-0.7	844
0.7-0.8	13
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	0.7371	NPC300114
Intermediate Similarity	0.7294	NPC177056
Intermediate Similarity	0.7131	NPC322482
Intermediate Similarity	0.7121	NPC183537
Intermediate Similarity	0.7098	NPC201508
Intermediate Similarity	0.7092	NPC122463
Intermediate Similarity	0.7088	NPC15406
Intermediate Similarity	0.7057	NPC77878
Intermediate Similarity	0.7043	NPC96584
Intermediate Similarity	0.7043	NPC255800
Intermediate Similarity	0.7016	NPC90875
Intermediate Similarity	0.7012	NPC174049
Intermediate Similarity	0.7004	NPC233334
Remote Similarity	0.6996	NPC124313
Remote Similarity	0.6985	NPC84164
Remote Similarity	0.6985	NPC207283
Remote Similarity	0.6984	NPC60621
Remote Similarity	0.6978	NPC478080
Remote Similarity	0.6969	NPC473449
Remote Similarity	0.6957	NPC216612
Remote Similarity	0.6947	NPC210296
Remote Similarity	0.6947	NPC477066
Remote Similarity	0.6939	NPC193238
Remote Similarity	0.6935	NPC11408
Remote Similarity	0.6926	NPC164374
Remote Similarity	0.6926	NPC137929
Remote Similarity	0.692	NPC478081
Remote Similarity	0.6918	NPC9482
Remote Similarity	0.6917	NPC224928
Remote Similarity	0.6911	NPC180504
Remote Similarity	0.6897	NPC476995
Remote Similarity	0.6886	NPC116701
Remote Similarity	0.6882	NPC217554
Remote Similarity	0.688	NPC237740
Remote Similarity	0.688	NPC161801
Remote Similarity	0.6873	NPC474192
Remote Similarity	0.6873	NPC475720
Remote Similarity	0.6868	NPC208522
Remote Similarity	0.6868	NPC81939
Remote Similarity	0.6868	NPC284141
Remote Similarity	0.6865	NPC473822
Remote Similarity	0.686	NPC24019
Remote Similarity	0.6858	NPC108342
Remote Similarity	0.6856	NPC477067
Remote Similarity	0.6856	NPC478082
Remote Similarity	0.6842	NPC475666
Remote Similarity	0.684	NPC317752
Remote Similarity	0.6838	NPC284685
Remote Similarity	0.6838	NPC129897
Remote Similarity	0.6834	NPC476999
Remote Similarity	0.6832	NPC189903
Remote Similarity	0.6832	NPC182907
Remote Similarity	0.6824	NPC118121
Remote Similarity	0.6816	NPC17437
Remote Similarity	0.6815	NPC329982
Remote Similarity	0.6807	NPC471593
Remote Similarity	0.6806	NPC166722
Remote Similarity	0.6805	NPC194967
Remote Similarity	0.68	NPC132385
Remote Similarity	0.68	NPC318299
Remote Similarity	0.6792	NPC473540
Remote Similarity	0.6789	NPC118832
Remote Similarity	0.6789	NPC329708
Remote Similarity	0.6789	NPC274291
Remote Similarity	0.6789	NPC264166
Remote Similarity	0.6789	NPC165349
Remote Similarity	0.6789	NPC47059
Remote Similarity	0.6789	NPC285558
Remote Similarity	0.6787	NPC470020
Remote Similarity	0.6784	NPC310118
Remote Similarity	0.6782	NPC473105
Remote Similarity	0.6774	NPC470931
Remote Similarity	0.6772	NPC193267
Remote Similarity	0.6772	NPC213530
Remote Similarity	0.6766	NPC26543
Remote Similarity	0.676	NPC208284
Remote Similarity	0.6757	NPC476997
Remote Similarity	0.6756	NPC182222
Remote Similarity	0.6755	NPC148889
Remote Similarity	0.6748	NPC475774
Remote Similarity	0.6746	NPC235076
Remote Similarity	0.6745	NPC54066
Remote Similarity	0.6744	NPC24370
Remote Similarity	0.6744	NPC319232
Remote Similarity	0.6743	NPC101543
Remote Similarity	0.6733	NPC202605
Remote Similarity	0.6733	NPC112206
Remote Similarity	0.6732	NPC473041
Remote Similarity	0.6732	NPC100079
Remote Similarity	0.6732	NPC23614
Remote Similarity	0.6732	NPC96321
Remote Similarity	0.6731	NPC326363
Remote Similarity	0.6731	NPC476998
Remote Similarity	0.6731	NPC476996
Remote Similarity	0.672	NPC11464
Remote Similarity	0.6719	NPC8022
Remote Similarity	0.6719	NPC170114
Remote Similarity	0.6719	NPC470799
Remote Similarity	0.6719	NPC152768
Remote Similarity	0.6719	NPC148183
Remote Similarity	0.6718	NPC110151
Remote Similarity	0.6718	NPC141053
Remote Similarity	0.6718	NPC22481
Remote Similarity	0.6717	NPC475816
Remote Similarity	0.6715	NPC315634
Remote Similarity	0.6715	NPC88923
Remote Similarity	0.6715	NPC100734
Remote Similarity	0.6705	NPC260434
Remote Similarity	0.6705	NPC285343
Remote Similarity	0.6705	NPC316841
Remote Similarity	0.6705	NPC15801
Remote Similarity	0.6705	NPC475596
Remote Similarity	0.6705	NPC475303
Remote Similarity	0.6703	NPC478083
Remote Similarity	0.6703	NPC53534
Remote Similarity	0.6703	NPC318068
Remote Similarity	0.6694	NPC317373
Remote Similarity	0.6693	NPC210434
Remote Similarity	0.6692	NPC325976
Remote Similarity	0.6692	NPC327769
Remote Similarity	0.6692	NPC475406
Remote Similarity	0.6692	NPC476994
Remote Similarity	0.6691	NPC191489
Remote Similarity	0.668	NPC114335
Remote Similarity	0.668	NPC469440
Remote Similarity	0.668	NPC280964
Remote Similarity	0.668	NPC470549
Remote Similarity	0.668	NPC141915
Remote Similarity	0.668	NPC174672
Remote Similarity	0.668	NPC470018
Remote Similarity	0.6679	NPC137353
Remote Similarity	0.6679	NPC78609
Remote Similarity	0.6679	NPC30456
Remote Similarity	0.6679	NPC469554
Remote Similarity	0.6667	NPC478010
Remote Similarity	0.6667	NPC473053
Remote Similarity	0.6667	NPC472098
Remote Similarity	0.6667	NPC296482
Remote Similarity	0.6667	NPC270515
Remote Similarity	0.6667	NPC26679
Remote Similarity	0.6667	NPC327904
Remote Similarity	0.6667	NPC204446
Remote Similarity	0.6667	NPC471303
Remote Similarity	0.6667	NPC38959
Remote Similarity	0.6667	NPC251160
Remote Similarity	0.6667	NPC53069
Remote Similarity	0.6667	NPC278525
Remote Similarity	0.6667	NPC202768
Remote Similarity	0.6667	NPC472435
Remote Similarity	0.6654	NPC74575
Remote Similarity	0.6654	NPC323198
Remote Similarity	0.6654	NPC473185
Remote Similarity	0.6653	NPC16452
Remote Similarity	0.6653	NPC327592
Remote Similarity	0.6653	NPC471304
Remote Similarity	0.6653	NPC36229
Remote Similarity	0.6653	NPC476581
Remote Similarity	0.6643	NPC328928
Remote Similarity	0.6642	NPC472589
Remote Similarity	0.6642	NPC13603
Remote Similarity	0.6641	NPC21638
Remote Similarity	0.6641	NPC46451
Remote Similarity	0.6639	NPC267928
Remote Similarity	0.6629	NPC119134
Remote Similarity	0.6628	NPC314954
Remote Similarity	0.6627	NPC472111
Remote Similarity	0.6619	NPC152620
Remote Similarity	0.6616	NPC49547
Remote Similarity	0.6615	NPC174760
Remote Similarity	0.6615	NPC473506
Remote Similarity	0.6615	NPC214980
Remote Similarity	0.6615	NPC128115
Remote Similarity	0.6614	NPC185782
Remote Similarity	0.6606	NPC53255
Remote Similarity	0.6606	NPC475301
Remote Similarity	0.6606	NPC326930
Remote Similarity	0.6606	NPC85879
Remote Similarity	0.6605	NPC91868
Remote Similarity	0.6605	NPC63971
Remote Similarity	0.6604	NPC473187
Remote Similarity	0.6598	NPC472193
Remote Similarity	0.6594	NPC472436
Remote Similarity	0.6591	NPC323752
Remote Similarity	0.6591	NPC220852
Remote Similarity	0.659	NPC186351
Remote Similarity	0.659	NPC228377
Remote Similarity	0.659	NPC477787
Remote Similarity	0.659	NPC475631
Remote Similarity	0.659	NPC87152
Remote Similarity	0.659	NPC122968
Remote Similarity	0.659	NPC328186
Remote Similarity	0.659	NPC476110
Remote Similarity	0.659	NPC475600
Remote Similarity	0.6589	NPC473317
Remote Similarity	0.6589	NPC477532
Remote Similarity	0.6588	NPC469928
Remote Similarity	0.6588	NPC330009
Remote Similarity	0.6587	NPC167860
Remote Similarity	0.6587	NPC123976
Remote Similarity	0.6587	NPC290689

Drug Structure

NPD7673 OpenBabel08211712032D 44 50 0 0 1 0 0 0 0 0999 V2000 -2.9114 2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2563 2.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -3.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -2.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5687 -2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -1.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -2.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2807 -4.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 -4.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -4.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6402 -3.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4896 -4.9249 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.7835 -4.3695 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.7143 -3.7002 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0413 -3.2519 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.2006 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 1.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 -0.9701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8862 -0.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 -1.6432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0879 -1.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4449 2.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9986 -2.8626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0072 -2.9931 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.0408 0.9701 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -1.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8747 2.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 0.9648 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 2.4096 2.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6074 -3.6559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -1.9387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7315 -0.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 -1.6928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8042 3.0403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3728 -1.8082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 27 1 0 0 0 0 5 28 2 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 25 2 0 0 0 0 9 34 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 26 2 0 0 0 0 19 32 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 34 1 0 0 0 0 24 30 1 0 0 0 0 24 36 2 0 0 0 0 25 37 1 0 0 0 0 26 29 1 0 0 0 0 26 37 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 30 35 2 3 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 39 2 0 0 0 0 31 40 1 0 0 0 0 32 35 1 0 0 0 0 36 37 1 0 0 0 0 38 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000163; DNC008789
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	119192
ChEBI
CAS Number

Drug Properties

Molecular Weight	586.20
ALogP	-0.8648
MLogP	3.88
XLogP	5.999
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	118.54
RO5 Violation	1