NPASS drugs

Drug Information

Drug ID:	NPD7707
Drug Name:	Cortivazol
Molecular Formula:	C32H38N2O5
Canonical SMILES:	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=Cc3c(C[C@]12C)cnn3c1ccccc1)C
Standard InCHI:	InChI=1S/C32H38N2O5/c1-18-11-23-25-12-19(2)32(38,28(37)17-39-20(3)35)31(25,5)15-27(36)29(23)30(4)14-21-16-33-34(26(21)13-24(18)30)22-9-7-6-8-10-22/h6-11,13,16,19,23,25,27,29,36,38H,12,14-15,17H2,1-5H3/t19-,23+,25+,27+,29-,30+,31+,32+/m1/s1
Standard InCHIKey:	RKHQGWMMUURILY-UHRZLXHJSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7707

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	232
0.1-0.2	1131
0.2-0.3	2761
0.3-0.4	13730
0.4-0.5	10093
0.5-0.6	2262
0.6-0.7	631
0.7-0.8	50
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	0.7547	NPC18661
Intermediate Similarity	0.7444	NPC235885
Intermediate Similarity	0.7336	NPC477043
Intermediate Similarity	0.7333	NPC267926
Intermediate Similarity	0.7309	NPC2395
Intermediate Similarity	0.7301	NPC57690
Intermediate Similarity	0.7299	NPC477041
Intermediate Similarity	0.7299	NPC477044
Intermediate Similarity	0.7281	NPC290529
Intermediate Similarity	0.7269	NPC134384
Intermediate Similarity	0.7269	NPC311196
Intermediate Similarity	0.7244	NPC147446
Intermediate Similarity	0.724	NPC203614
Intermediate Similarity	0.7233	NPC99428
Intermediate Similarity	0.7225	NPC14116
Intermediate Similarity	0.7225	NPC285411
Intermediate Similarity	0.7212	NPC141428
Intermediate Similarity	0.7198	NPC119700
Intermediate Similarity	0.7183	NPC477045
Intermediate Similarity	0.7168	NPC266192
Intermediate Similarity	0.7156	NPC258062
Intermediate Similarity	0.7129	NPC206967
Intermediate Similarity	0.7114	NPC126492
Intermediate Similarity	0.711	NPC225821
Intermediate Similarity	0.7108	NPC213468
Intermediate Similarity	0.7104	NPC87856
Intermediate Similarity	0.71	NPC213143
Intermediate Similarity	0.7085	NPC204491
Intermediate Similarity	0.7085	NPC132211
Intermediate Similarity	0.7083	NPC123019
Intermediate Similarity	0.7075	NPC181502
Intermediate Similarity	0.7075	NPC85066
Intermediate Similarity	0.7073	NPC300688
Intermediate Similarity	0.707	NPC470279
Intermediate Similarity	0.7069	NPC238278
Intermediate Similarity	0.7069	NPC237702
Intermediate Similarity	0.7064	NPC253482
Intermediate Similarity	0.7056	NPC150698
Intermediate Similarity	0.7056	NPC96801
Intermediate Similarity	0.7053	NPC165201
Intermediate Similarity	0.7042	NPC231342
Intermediate Similarity	0.704	NPC471284
Intermediate Similarity	0.7039	NPC35208
Intermediate Similarity	0.7027	NPC235900
Intermediate Similarity	0.7026	NPC319880
Intermediate Similarity	0.7026	NPC244839
Intermediate Similarity	0.7026	NPC320324
Intermediate Similarity	0.7014	NPC475165
Intermediate Similarity	0.7005	NPC476874
Intermediate Similarity	0.7	NPC127677
Remote Similarity	0.6995	NPC97525
Remote Similarity	0.6991	NPC81654
Remote Similarity	0.6991	NPC313985
Remote Similarity	0.6991	NPC79129
Remote Similarity	0.6991	NPC249150
Remote Similarity	0.6991	NPC195461
Remote Similarity	0.6991	NPC49196
Remote Similarity	0.699	NPC198339
Remote Similarity	0.699	NPC471997
Remote Similarity	0.6987	NPC328154
Remote Similarity	0.6983	NPC292416
Remote Similarity	0.6983	NPC473689
Remote Similarity	0.6982	NPC250129
Remote Similarity	0.6981	NPC47190
Remote Similarity	0.6978	NPC96131
Remote Similarity	0.6977	NPC149708
Remote Similarity	0.6976	NPC151939
Remote Similarity	0.6975	NPC475648
Remote Similarity	0.6972	NPC98715
Remote Similarity	0.697	NPC471190
Remote Similarity	0.697	NPC475644
Remote Similarity	0.697	NPC471977
Remote Similarity	0.697	NPC470486
Remote Similarity	0.697	NPC475362
Remote Similarity	0.6963	NPC11445
Remote Similarity	0.6957	NPC302191
Remote Similarity	0.6957	NPC79107
Remote Similarity	0.6957	NPC148860
Remote Similarity	0.6957	NPC475424
Remote Similarity	0.6955	NPC46225
Remote Similarity	0.6951	NPC151976
Remote Similarity	0.6937	NPC234999
Remote Similarity	0.6936	NPC327904
Remote Similarity	0.6936	NPC38959
Remote Similarity	0.6933	NPC30570
Remote Similarity	0.693	NPC477912
Remote Similarity	0.6926	NPC122968
Remote Similarity	0.6926	NPC475600
Remote Similarity	0.6926	NPC476110
Remote Similarity	0.6926	NPC124029
Remote Similarity	0.6926	NPC228377
Remote Similarity	0.6926	NPC87152
Remote Similarity	0.6926	NPC146824
Remote Similarity	0.6926	NPC477787
Remote Similarity	0.6926	NPC328186
Remote Similarity	0.6926	NPC475601
Remote Similarity	0.6926	NPC475631
Remote Similarity	0.6923	NPC470280
Remote Similarity	0.692	NPC267965
Remote Similarity	0.6916	NPC195239
Remote Similarity	0.6916	NPC157828
Remote Similarity	0.6913	NPC475137
Remote Similarity	0.6913	NPC475498
Remote Similarity	0.6913	NPC233727
Remote Similarity	0.6913	NPC473850
Remote Similarity	0.6912	NPC475151
Remote Similarity	0.6912	NPC477976
Remote Similarity	0.6898	NPC102008
Remote Similarity	0.6898	NPC473747
Remote Similarity	0.6898	NPC50503
Remote Similarity	0.6894	NPC475406
Remote Similarity	0.6892	NPC284102
Remote Similarity	0.6892	NPC271862
Remote Similarity	0.6889	NPC160527
Remote Similarity	0.6889	NPC473650
Remote Similarity	0.6883	NPC472762
Remote Similarity	0.6883	NPC473506
Remote Similarity	0.6881	NPC300183
Remote Similarity	0.688	NPC30456
Remote Similarity	0.6875	NPC476090
Remote Similarity	0.6875	NPC475778
Remote Similarity	0.6872	NPC62367
Remote Similarity	0.687	NPC76565
Remote Similarity	0.687	NPC57797
Remote Similarity	0.687	NPC250807
Remote Similarity	0.6858	NPC42678
Remote Similarity	0.6858	NPC477909
Remote Similarity	0.6858	NPC477907
Remote Similarity	0.6853	NPC211920
Remote Similarity	0.6847	NPC154293
Remote Similarity	0.6844	NPC473547
Remote Similarity	0.6844	NPC317752
Remote Similarity	0.6842	NPC216428
Remote Similarity	0.6842	NPC84815
Remote Similarity	0.6842	NPC301368
Remote Similarity	0.684	NPC34271
Remote Similarity	0.684	NPC245756
Remote Similarity	0.684	NPC477902
Remote Similarity	0.6838	NPC475596
Remote Similarity	0.6838	NPC475303
Remote Similarity	0.6838	NPC316841
Remote Similarity	0.6838	NPC477906
Remote Similarity	0.6833	NPC187456
Remote Similarity	0.6832	NPC477975
Remote Similarity	0.6826	NPC477788
Remote Similarity	0.6826	NPC469312
Remote Similarity	0.6826	NPC41318
Remote Similarity	0.6822	NPC327769
Remote Similarity	0.6822	NPC170751
Remote Similarity	0.6816	NPC478158
Remote Similarity	0.6814	NPC97388
Remote Similarity	0.6812	NPC61813
Remote Similarity	0.6809	NPC469748
Remote Similarity	0.6802	NPC475835
Remote Similarity	0.68	NPC292517
Remote Similarity	0.68	NPC318299
Remote Similarity	0.6798	NPC294579
Remote Similarity	0.6798	NPC281049
Remote Similarity	0.6798	NPC144779
Remote Similarity	0.6797	NPC471980
Remote Similarity	0.6795	NPC471634
Remote Similarity	0.6795	NPC473806
Remote Similarity	0.6792	NPC472323
Remote Similarity	0.6791	NPC103230
Remote Similarity	0.678	NPC70155
Remote Similarity	0.6778	NPC471583
Remote Similarity	0.6778	NPC471782
Remote Similarity	0.6773	NPC193761
Remote Similarity	0.6771	NPC470190
Remote Similarity	0.677	NPC229348
Remote Similarity	0.6769	NPC475476
Remote Similarity	0.6769	NPC242446
Remote Similarity	0.6765	NPC201700
Remote Similarity	0.6758	NPC252338
Remote Similarity	0.6754	NPC6981
Remote Similarity	0.6754	NPC471016
Remote Similarity	0.6754	NPC471014
Remote Similarity	0.6754	NPC475408
Remote Similarity	0.6754	NPC162812
Remote Similarity	0.6753	NPC127720
Remote Similarity	0.6753	NPC127026
Remote Similarity	0.6753	NPC477911
Remote Similarity	0.6751	NPC475426
Remote Similarity	0.6745	NPC235684
Remote Similarity	0.674	NPC228331
Remote Similarity	0.674	NPC4421
Remote Similarity	0.674	NPC319128
Remote Similarity	0.674	NPC478157
Remote Similarity	0.6736	NPC473565
Remote Similarity	0.6736	NPC278540
Remote Similarity	0.6726	NPC280473
Remote Similarity	0.6726	NPC476467
Remote Similarity	0.6726	NPC323551
Remote Similarity	0.6725	NPC187494
Remote Similarity	0.6725	NPC319556
Remote Similarity	0.6715	NPC469938
Remote Similarity	0.6711	NPC477910
Remote Similarity	0.6711	NPC470306
Remote Similarity	0.6709	NPC183426
Remote Similarity	0.6699	NPC6093

Drug Structure

NPD7707 OpenBabel08211712032D 41 46 0 0 1 0 0 0 0 0999 V2000 0.6986 -3.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -5.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6895 0.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 -1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8268 -2.5908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9702 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -1.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 0.3313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 -3.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9542 -5.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 -1.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 -0.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9541 -2.1179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 0.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 -2.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -3.0944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7995 -4.5588 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9644 -0.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 -0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 -0.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -3.0944 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5712 -2.1176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -3.5827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7259 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1083 -1.6296 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6450 -3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2629 -2.1176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4170 -1.6293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9542 -3.0947 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8001 -3.5830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3972 0.8923 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 6.0364 -0.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 -0.6534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5730 -3.3967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -4.0709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -1.4879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 -0.1654 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3435 -4.9989 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 20 1 0 0 0 0 5 31 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 18 2 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 24 2 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 30 1 0 0 0 0 15 27 1 0 0 0 0 15 31 1 0 0 0 0 16 21 1 0 0 0 0 16 33 2 0 0 0 0 17 28 1 0 0 0 0 17 39 1 0 0 0 0 18 24 1 0 0 0 0 19 32 1 6 0 0 0 20 35 2 0 0 0 0 20 39 1 0 0 0 0 21 26 2 0 0 0 0 22 34 1 0 0 0 0 23 11 1 6 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 36 1 1 0 0 0 28 37 2 0 0 0 0 29 30 1 1 0 0 0 30 4 1 1 0 0 0 31 32 1 6 0 0 0 32 28 1 1 0 0 0 32 38 1 0 0 0 0 33 34 1 0 0 0 0 36 40 1 0 0 0 0 38 41 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	530.28
ALogP	0.5528
MLogP	4.21
XLogP	4.418
HDA	7
HBD	2
Rotatable Bonds	12
TPSA	101.13
RO5 Violation	0