NPASS drugs

Drug Information

Drug ID:	NPD3263
Drug Name:	Roxadustat
Molecular Formula:	C19H16N2O5
Canonical SMILES:	OC(=O)CNC(=O)c1nc(C)c2c(c1O)ccc(c2)Oc1ccccc1
Standard InCHI:	InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Standard InCHIKey:	YOZBGTLTNGAVFU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3263

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	298
0.1-0.2	1573
0.2-0.3	7128
0.3-0.4	5332
0.4-0.5	6683
0.5-0.6	8424
0.6-0.7	1314
0.7-0.8	137
0.8-0.85	1
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	0.8	NPC316224
Intermediate Similarity	0.7964	NPC478141
Intermediate Similarity	0.7634	NPC469439
Intermediate Similarity	0.7609	NPC477516
Intermediate Similarity	0.7583	NPC230403
Intermediate Similarity	0.7564	NPC477585
Intermediate Similarity	0.7564	NPC477586
Intermediate Similarity	0.7564	NPC477590
Intermediate Similarity	0.7564	NPC41501
Intermediate Similarity	0.7564	NPC477588
Intermediate Similarity	0.7533	NPC314633
Intermediate Similarity	0.7521	NPC161801
Intermediate Similarity	0.75	NPC313587
Intermediate Similarity	0.75	NPC315893
Intermediate Similarity	0.75	NPC316110
Intermediate Similarity	0.7479	NPC477589
Intermediate Similarity	0.7479	NPC477587
Intermediate Similarity	0.7468	NPC182222
Intermediate Similarity	0.7458	NPC148889
Intermediate Similarity	0.7424	NPC473449
Intermediate Similarity	0.7403	NPC194740
Intermediate Similarity	0.7401	NPC323969
Intermediate Similarity	0.738	NPC205372
Intermediate Similarity	0.7366	NPC236668
Intermediate Similarity	0.7358	NPC144381
Intermediate Similarity	0.7355	NPC67401
Intermediate Similarity	0.7333	NPC146976
Intermediate Similarity	0.733	NPC193238
Intermediate Similarity	0.733	NPC270918
Intermediate Similarity	0.7317	NPC129897
Intermediate Similarity	0.7311	NPC119134
Intermediate Similarity	0.7301	NPC322064
Intermediate Similarity	0.7253	NPC274640
Intermediate Similarity	0.7252	NPC321428
Intermediate Similarity	0.7238	NPC49672
Intermediate Similarity	0.7229	NPC51388
Intermediate Similarity	0.7229	NPC94842
Intermediate Similarity	0.7227	NPC470784
Intermediate Similarity	0.722	NPC208522
Intermediate Similarity	0.7212	NPC151781
Intermediate Similarity	0.7212	NPC74562
Intermediate Similarity	0.7212	NPC316181
Intermediate Similarity	0.7209	NPC314222
Intermediate Similarity	0.7209	NPC196449
Intermediate Similarity	0.7205	NPC288987
Intermediate Similarity	0.7205	NPC313804
Intermediate Similarity	0.7205	NPC315804
Intermediate Similarity	0.7203	NPC329631
Intermediate Similarity	0.72	NPC220337
Intermediate Similarity	0.7198	NPC97746
Intermediate Similarity	0.7195	NPC478045
Intermediate Similarity	0.7194	NPC473639
Intermediate Similarity	0.7191	NPC474701
Intermediate Similarity	0.7185	NPC184680
Intermediate Similarity	0.7181	NPC477979
Intermediate Similarity	0.7178	NPC160100
Intermediate Similarity	0.7174	NPC54066
Intermediate Similarity	0.7172	NPC165964
Intermediate Similarity	0.7169	NPC280714
Intermediate Similarity	0.7167	NPC475844
Intermediate Similarity	0.7167	NPC210296
Intermediate Similarity	0.7162	NPC174576
Intermediate Similarity	0.7161	NPC196718
Intermediate Similarity	0.7155	NPC166722
Intermediate Similarity	0.7155	NPC470785
Intermediate Similarity	0.7154	NPC207620
Intermediate Similarity	0.7149	NPC24019
Intermediate Similarity	0.7137	NPC140296
Intermediate Similarity	0.7137	NPC257851
Intermediate Similarity	0.7131	NPC91868
Intermediate Similarity	0.7131	NPC63971
Intermediate Similarity	0.7127	NPC169716
Intermediate Similarity	0.7126	NPC101312
Intermediate Similarity	0.7125	NPC475816
Intermediate Similarity	0.7124	NPC146418
Intermediate Similarity	0.7119	NPC260434
Intermediate Similarity	0.7119	NPC58209
Intermediate Similarity	0.7119	NPC474688
Intermediate Similarity	0.7117	NPC476098
Intermediate Similarity	0.7117	NPC317572
Intermediate Similarity	0.7114	NPC189079
Intermediate Similarity	0.7113	NPC15801
Intermediate Similarity	0.7113	NPC6786
Intermediate Similarity	0.7112	NPC216612
Intermediate Similarity	0.7112	NPC144452
Intermediate Similarity	0.7108	NPC216369
Intermediate Similarity	0.7107	NPC15406
Intermediate Similarity	0.7105	NPC50562
Intermediate Similarity	0.71	NPC472099
Intermediate Similarity	0.7097	NPC318068
Intermediate Similarity	0.7097	NPC472589
Intermediate Similarity	0.7094	NPC24370
Intermediate Similarity	0.7094	NPC319232
Intermediate Similarity	0.7089	NPC49547
Intermediate Similarity	0.7089	NPC102593
Intermediate Similarity	0.7087	NPC303658
Intermediate Similarity	0.7087	NPC131885
Intermediate Similarity	0.7087	NPC184408
Intermediate Similarity	0.7085	NPC244543
Intermediate Similarity	0.7085	NPC472588
Intermediate Similarity	0.7074	NPC8022
Intermediate Similarity	0.7074	NPC67658
Intermediate Similarity	0.7074	NPC470799
Intermediate Similarity	0.7073	NPC133609
Intermediate Similarity	0.7073	NPC473800
Intermediate Similarity	0.7073	NPC137353
Intermediate Similarity	0.7064	NPC157931
Intermediate Similarity	0.7064	NPC186351
Intermediate Similarity	0.7061	NPC232225
Intermediate Similarity	0.7056	NPC61350
Intermediate Similarity	0.7056	NPC472435
Intermediate Similarity	0.7052	NPC215837
Intermediate Similarity	0.7051	NPC179287
Intermediate Similarity	0.7049	NPC107123
Intermediate Similarity	0.7046	NPC14288
Intermediate Similarity	0.7043	NPC305984
Intermediate Similarity	0.704	NPC469440
Intermediate Similarity	0.7037	NPC291609
Intermediate Similarity	0.7034	NPC471762
Intermediate Similarity	0.7031	NPC118228
Intermediate Similarity	0.7029	NPC34770
Intermediate Similarity	0.7028	NPC53534
Intermediate Similarity	0.7026	NPC128115
Intermediate Similarity	0.7026	NPC174760
Intermediate Similarity	0.7018	NPC38237
Intermediate Similarity	0.7017	NPC475720
Intermediate Similarity	0.7017	NPC321592
Intermediate Similarity	0.7017	NPC54803
Intermediate Similarity	0.7017	NPC474192
Intermediate Similarity	0.7012	NPC474183
Intermediate Similarity	0.7012	NPC191489
Intermediate Similarity	0.7009	NPC164374
Intermediate Similarity	0.7009	NPC137929
Intermediate Similarity	0.7004	NPC470020
Intermediate Similarity	0.7004	NPC223409
Intermediate Similarity	0.7004	NPC183537
Intermediate Similarity	0.7004	NPC181081
Intermediate Similarity	0.7	NPC108342
Remote Similarity	0.6996	NPC124300
Remote Similarity	0.6996	NPC280799
Remote Similarity	0.6996	NPC166712
Remote Similarity	0.6992	NPC304307
Remote Similarity	0.6992	NPC118559
Remote Similarity	0.6992	NPC124920
Remote Similarity	0.6992	NPC34580
Remote Similarity	0.6983	NPC298436
Remote Similarity	0.6983	NPC168209
Remote Similarity	0.6979	NPC21638
Remote Similarity	0.6978	NPC472287
Remote Similarity	0.6978	NPC472286
Remote Similarity	0.6974	NPC87413
Remote Similarity	0.6972	NPC472436
Remote Similarity	0.6971	NPC476995
Remote Similarity	0.6971	NPC189903
Remote Similarity	0.6971	NPC182907
Remote Similarity	0.697	NPC312645
Remote Similarity	0.6969	NPC100734
Remote Similarity	0.6969	NPC88923
Remote Similarity	0.6969	NPC315634
Remote Similarity	0.6967	NPC188400
Remote Similarity	0.6966	NPC210434
Remote Similarity	0.6962	NPC100547
Remote Similarity	0.696	NPC209769
Remote Similarity	0.6958	NPC90875
Remote Similarity	0.6958	NPC208898
Remote Similarity	0.6953	NPC225279
Remote Similarity	0.6953	NPC150239
Remote Similarity	0.6952	NPC116701
Remote Similarity	0.6951	NPC470586
Remote Similarity	0.6949	NPC470018
Remote Similarity	0.6946	NPC233334
Remote Similarity	0.6942	NPC82472
Remote Similarity	0.6941	NPC475190
Remote Similarity	0.694	NPC473822
Remote Similarity	0.6939	NPC78609
Remote Similarity	0.6935	NPC473188
Remote Similarity	0.6935	NPC77878
Remote Similarity	0.6933	NPC322135
Remote Similarity	0.6933	NPC95240
Remote Similarity	0.6932	NPC258048
Remote Similarity	0.6929	NPC132385
Remote Similarity	0.6929	NPC272549
Remote Similarity	0.6929	NPC152620
Remote Similarity	0.6927	NPC469390
Remote Similarity	0.692	NPC261251
Remote Similarity	0.692	NPC74575
Remote Similarity	0.6917	NPC323752
Remote Similarity	0.6917	NPC284888
Remote Similarity	0.6913	NPC39500
Remote Similarity	0.6913	NPC476287
Remote Similarity	0.6911	NPC310618
Remote Similarity	0.691	NPC74360
Remote Similarity	0.6909	NPC146724
Remote Similarity	0.6905	NPC284685
Remote Similarity	0.6901	NPC472061
Remote Similarity	0.6898	NPC75179
Remote Similarity	0.6898	NPC208364
Remote Similarity	0.6898	NPC194040
Remote Similarity	0.6898	NPC142385
Remote Similarity	0.6897	NPC293151

Drug Structure

NPD3263 OpenBabel08211703112D 29 31 0 0 0 0 0 0 0 0999 V2000 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 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 -6.9282 -0.0000 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 -6.0622 -0.5000 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 -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 0.0000 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 -5.1962 -0.0000 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 -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 2.5981 -0.5000 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 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 1.0000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 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 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 12 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000112
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11256664
ChEBI
CAS Number

Drug Properties

Molecular Weight	352.11
ALogP	-1.2513
MLogP	2.78
XLogP	3.72
HDA	5
HBD	3
Rotatable Bonds	9
TPSA	108.75
RO5 Violation	0