NPASS drugs

Drug Information

Drug ID:	NPD7010
Drug Name:	Netarsudil
Molecular Formula:	C28H29N3O3
Canonical SMILES:	NC[C@@H](C(=O)Nc1ccc2c(c1)ccnc2)C1CC=C(C=C1)COC(=O)c1ccc(cc1C)C
Standard InCHI:	InChI=1S/C28H29N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-6,8-14,16,21,26H,7,15,17,29H2,1-2H3,(H,31,32)/t21?,26-/m1/s1
Standard InCHIKey:	APPRZRMVUBRYNF-ZTDHTWSHSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7010

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	283
0.1-0.2	1412
0.2-0.3	5829
0.3-0.4	9849
0.4-0.5	9972
0.5-0.6	1960
0.6-0.7	1383
0.7-0.8	202
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	0.7752	NPC49547
Intermediate Similarity	0.7727	NPC138370
Intermediate Similarity	0.7723	NPC103361
Intermediate Similarity	0.77	NPC135950
Intermediate Similarity	0.7685	NPC470279
Intermediate Similarity	0.765	NPC74575
Intermediate Similarity	0.7621	NPC289086
Intermediate Similarity	0.7608	NPC470020
Intermediate Similarity	0.7608	NPC123839
Intermediate Similarity	0.7604	NPC470018
Intermediate Similarity	0.76	NPC142385
Intermediate Similarity	0.7562	NPC103230
Intermediate Similarity	0.7536	NPC118940
Intermediate Similarity	0.7536	NPC318299
Intermediate Similarity	0.7525	NPC160381
Intermediate Similarity	0.7512	NPC477909
Intermediate Similarity	0.7512	NPC266249
Intermediate Similarity	0.7512	NPC477907
Intermediate Similarity	0.7512	NPC42678
Intermediate Similarity	0.75	NPC317752
Intermediate Similarity	0.7489	NPC208522
Intermediate Similarity	0.7475	NPC282103
Intermediate Similarity	0.7474	NPC84347
Intermediate Similarity	0.7465	NPC4421
Intermediate Similarity	0.7452	NPC327592
Intermediate Similarity	0.7442	NPC212768
Intermediate Similarity	0.7442	NPC473089
Intermediate Similarity	0.7442	NPC62367
Intermediate Similarity	0.7442	NPC158020
Intermediate Similarity	0.7442	NPC75600
Intermediate Similarity	0.7442	NPC473115
Intermediate Similarity	0.7442	NPC6576
Intermediate Similarity	0.7419	NPC477903
Intermediate Similarity	0.7416	NPC317373
Intermediate Similarity	0.7407	NPC216428
Intermediate Similarity	0.7401	NPC72905
Intermediate Similarity	0.7397	NPC477900
Intermediate Similarity	0.7397	NPC477899
Intermediate Similarity	0.7385	NPC477788
Intermediate Similarity	0.7385	NPC216612
Intermediate Similarity	0.7383	NPC477979
Intermediate Similarity	0.7383	NPC264674
Intermediate Similarity	0.7379	NPC123395
Intermediate Similarity	0.7373	NPC477901
Intermediate Similarity	0.736	NPC471997
Intermediate Similarity	0.7352	NPC322482
Intermediate Similarity	0.7349	NPC36405
Intermediate Similarity	0.7346	NPC63041
Intermediate Similarity	0.7339	NPC477912
Intermediate Similarity	0.7327	NPC301368
Intermediate Similarity	0.7327	NPC84815
Intermediate Similarity	0.7327	NPC83111
Intermediate Similarity	0.732	NPC249614
Intermediate Similarity	0.7317	NPC245916
Intermediate Similarity	0.7315	NPC477908
Intermediate Similarity	0.7315	NPC206343
Intermediate Similarity	0.7311	NPC472550
Intermediate Similarity	0.7311	NPC48042
Intermediate Similarity	0.7311	NPC304179
Intermediate Similarity	0.7306	NPC235364
Intermediate Similarity	0.7306	NPC127720
Intermediate Similarity	0.7306	NPC127026
Intermediate Similarity	0.7304	NPC45850
Intermediate Similarity	0.7299	NPC243850
Intermediate Similarity	0.7285	NPC473506
Intermediate Similarity	0.7277	NPC44354
Intermediate Similarity	0.7273	NPC474116
Intermediate Similarity	0.7273	NPC328318
Intermediate Similarity	0.7273	NPC328596
Intermediate Similarity	0.7273	NPC471980
Intermediate Similarity	0.7252	NPC328186
Intermediate Similarity	0.7252	NPC87152
Intermediate Similarity	0.7252	NPC228377
Intermediate Similarity	0.7252	NPC476110
Intermediate Similarity	0.7252	NPC122968
Intermediate Similarity	0.7252	NPC475600
Intermediate Similarity	0.7252	NPC477787
Intermediate Similarity	0.7252	NPC475631
Intermediate Similarity	0.7251	NPC82053
Intermediate Similarity	0.7248	NPC472555
Intermediate Similarity	0.7246	NPC67288
Intermediate Similarity	0.7246	NPC474916
Intermediate Similarity	0.7241	NPC469489
Intermediate Similarity	0.724	NPC477902
Intermediate Similarity	0.724	NPC26881
Intermediate Similarity	0.7235	NPC471016
Intermediate Similarity	0.7235	NPC6981
Intermediate Similarity	0.7234	NPC107287
Intermediate Similarity	0.7232	NPC475596
Intermediate Similarity	0.7232	NPC475303
Intermediate Similarity	0.7232	NPC316841
Intermediate Similarity	0.7228	NPC278434
Intermediate Similarity	0.7227	NPC210434
Intermediate Similarity	0.7225	NPC470022
Intermediate Similarity	0.7225	NPC300183
Intermediate Similarity	0.7222	NPC213468
Intermediate Similarity	0.722	NPC475644
Intermediate Similarity	0.722	NPC471977
Intermediate Similarity	0.722	NPC471190
Intermediate Similarity	0.722	NPC470486
Intermediate Similarity	0.7217	NPC475835
Intermediate Similarity	0.7212	NPC327769
Intermediate Similarity	0.7212	NPC170751
Intermediate Similarity	0.7209	NPC472553
Intermediate Similarity	0.7209	NPC280473
Intermediate Similarity	0.7209	NPC323551
Intermediate Similarity	0.7207	NPC148860
Intermediate Similarity	0.7202	NPC294579
Intermediate Similarity	0.7202	NPC144779
Intermediate Similarity	0.72	NPC30456
Intermediate Similarity	0.7195	NPC250807
Intermediate Similarity	0.7195	NPC76565
Intermediate Similarity	0.7195	NPC57797
Intermediate Similarity	0.719	NPC162730
Intermediate Similarity	0.7189	NPC470306
Intermediate Similarity	0.7188	NPC91125
Intermediate Similarity	0.7181	NPC470017
Intermediate Similarity	0.7179	NPC137353
Intermediate Similarity	0.7176	NPC51008
Intermediate Similarity	0.7176	NPC41724
Intermediate Similarity	0.7175	NPC124029
Intermediate Similarity	0.7172	NPC237188
Intermediate Similarity	0.7171	NPC55493
Intermediate Similarity	0.717	NPC472064
Intermediate Similarity	0.7167	NPC270515
Intermediate Similarity	0.7165	NPC41717
Intermediate Similarity	0.7164	NPC207851
Intermediate Similarity	0.7163	NPC208284
Intermediate Similarity	0.7162	NPC475137
Intermediate Similarity	0.7162	NPC475498
Intermediate Similarity	0.7162	NPC328154
Intermediate Similarity	0.7162	NPC473850
Intermediate Similarity	0.7157	NPC139763
Intermediate Similarity	0.7157	NPC329858
Intermediate Similarity	0.7156	NPC292416
Intermediate Similarity	0.7156	NPC473689
Intermediate Similarity	0.7156	NPC471014
Intermediate Similarity	0.7156	NPC475408
Intermediate Similarity	0.715	NPC472070
Intermediate Similarity	0.715	NPC109922
Intermediate Similarity	0.7149	NPC477911
Intermediate Similarity	0.7143	NPC228331
Intermediate Similarity	0.7143	NPC319128
Intermediate Similarity	0.7137	NPC475406
Intermediate Similarity	0.7128	NPC70949
Intermediate Similarity	0.7124	NPC319880
Intermediate Similarity	0.7124	NPC244839
Intermediate Similarity	0.7124	NPC320324
Intermediate Similarity	0.7111	NPC24019
Intermediate Similarity	0.7111	NPC116622
Intermediate Similarity	0.711	NPC477910
Intermediate Similarity	0.7107	NPC191310
Intermediate Similarity	0.7105	NPC38959
Intermediate Similarity	0.7105	NPC327904
Intermediate Similarity	0.7104	NPC280799
Intermediate Similarity	0.7103	NPC470280
Intermediate Similarity	0.7098	NPC211920
Intermediate Similarity	0.7098	NPC146824
Intermediate Similarity	0.7097	NPC236668
Intermediate Similarity	0.7093	NPC237702
Intermediate Similarity	0.7081	NPC34837
Intermediate Similarity	0.708	NPC477112
Intermediate Similarity	0.708	NPC477906
Intermediate Similarity	0.7073	NPC95783
Intermediate Similarity	0.7071	NPC293216
Intermediate Similarity	0.707	NPC284102
Intermediate Similarity	0.7067	NPC475362
Intermediate Similarity	0.7064	NPC146976
Intermediate Similarity	0.7062	NPC471944
Intermediate Similarity	0.7056	NPC315545
Intermediate Similarity	0.7056	NPC314297
Intermediate Similarity	0.7056	NPC193238
Intermediate Similarity	0.7051	NPC476467
Intermediate Similarity	0.7051	NPC292517
Intermediate Similarity	0.7044	NPC280290
Intermediate Similarity	0.7037	NPC309845
Intermediate Similarity	0.7035	NPC278525
Intermediate Similarity	0.7028	NPC472062
Intermediate Similarity	0.7028	NPC472063
Intermediate Similarity	0.7028	NPC472069
Intermediate Similarity	0.7027	NPC2395
Intermediate Similarity	0.7026	NPC477975
Intermediate Similarity	0.7025	NPC132385
Intermediate Similarity	0.7024	NPC183805
Intermediate Similarity	0.7022	NPC14116
Intermediate Similarity	0.7022	NPC285411
Intermediate Similarity	0.7021	NPC112741
Intermediate Similarity	0.7018	NPC165837
Intermediate Similarity	0.7018	NPC22481
Intermediate Similarity	0.701	NPC90415
Intermediate Similarity	0.7009	NPC313796
Intermediate Similarity	0.7009	NPC235885
Intermediate Similarity	0.7009	NPC315638
Intermediate Similarity	0.7009	NPC472065
Intermediate Similarity	0.7009	NPC313345
Intermediate Similarity	0.7009	NPC314855
Intermediate Similarity	0.7004	NPC474688
Intermediate Similarity	0.7004	NPC96801
Intermediate Similarity	0.7004	NPC150698
Intermediate Similarity	0.7	NPC28848

Drug Structure

NPD7010 OpenBabel08211711352D 37 40 0 0 1 0 0 0 0 0999 V2000 11.2583 -1.5000 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 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 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 4.3301 -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 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 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 2.5981 -0.5000 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 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 3 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 0.0000 -0.0000 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 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 2 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 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 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 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 3 18 1 0 0 0 0 4 6 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 20 2 0 0 0 0 6 21 1 0 0 0 0 7 21 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 30 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 24 2 0 0 0 0 15 29 1 0 0 0 0 16 23 2 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 19 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 26 15 1 1 0 0 0 26 27 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 31 37 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	455.22
ALogP	0.183
MLogP	3.88
XLogP	5.148
HDA	6
HBD	2
Rotatable Bonds	12
TPSA	94.31
RO5 Violation	1