NPASS drugs

Drug Information

Drug ID:	NPD7136
Drug Name:	Lunacalcipol
Molecular Formula:	C28H42O4S
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](C/C=C/S(=O)(=O)C(C)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1
Standard InCHIKey:	RFQHCLMGLJGZNV-UXXOMSPDSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7136

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	102
0.1-0.2	791
0.2-0.3	3755
0.3-0.4	11821
0.4-0.5	8548
0.5-0.6	5090
0.6-0.7	753
0.7-0.8	29
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	0.8068	NPC320525
Intermediate Similarity	0.7955	NPC324772
Intermediate Similarity	0.7889	NPC320548
Intermediate Similarity	0.7529	NPC49422
Intermediate Similarity	0.7529	NPC9161
Intermediate Similarity	0.7412	NPC269877
Intermediate Similarity	0.7412	NPC167272
Intermediate Similarity	0.7273	NPC27395
Intermediate Similarity	0.7273	NPC329090
Intermediate Similarity	0.7234	NPC474493
Intermediate Similarity	0.7204	NPC50964
Intermediate Similarity	0.7191	NPC328104
Intermediate Similarity	0.7191	NPC319090
Intermediate Similarity	0.7188	NPC475313
Intermediate Similarity	0.7128	NPC470384
Intermediate Similarity	0.7111	NPC315261
Intermediate Similarity	0.71	NPC477605
Intermediate Similarity	0.7097	NPC470383
Intermediate Similarity	0.7097	NPC209620
Intermediate Similarity	0.7097	NPC23852
Intermediate Similarity	0.7083	NPC261266
Intermediate Similarity	0.7083	NPC152808
Intermediate Similarity	0.7083	NPC6391
Intermediate Similarity	0.7083	NPC293287
Intermediate Similarity	0.7071	NPC97404
Intermediate Similarity	0.7071	NPC41554
Intermediate Similarity	0.7053	NPC205845
Intermediate Similarity	0.7033	NPC31037
Intermediate Similarity	0.7021	NPC101462
Intermediate Similarity	0.7	NPC310013
Remote Similarity	0.6989	NPC241290
Remote Similarity	0.6989	NPC209944
Remote Similarity	0.6989	NPC234193
Remote Similarity	0.6989	NPC164840
Remote Similarity	0.6979	NPC470360
Remote Similarity	0.697	NPC3345
Remote Similarity	0.697	NPC204188
Remote Similarity	0.697	NPC291484
Remote Similarity	0.697	NPC11216
Remote Similarity	0.697	NPC329596
Remote Similarity	0.697	NPC80561
Remote Similarity	0.6957	NPC18603
Remote Similarity	0.6957	NPC87604
Remote Similarity	0.6957	NPC76931
Remote Similarity	0.6957	NPC474216
Remote Similarity	0.6957	NPC307965
Remote Similarity	0.6915	NPC264245
Remote Similarity	0.6915	NPC249423
Remote Similarity	0.6907	NPC299068
Remote Similarity	0.6889	NPC306727
Remote Similarity	0.6882	NPC47982
Remote Similarity	0.6882	NPC143182
Remote Similarity	0.6882	NPC81306
Remote Similarity	0.6882	NPC472463
Remote Similarity	0.6882	NPC84694
Remote Similarity	0.6882	NPC109546
Remote Similarity	0.6882	NPC28862
Remote Similarity	0.6875	NPC238485
Remote Similarity	0.6875	NPC185568
Remote Similarity	0.6869	NPC470361
Remote Similarity	0.6842	NPC248886
Remote Similarity	0.6842	NPC1272
Remote Similarity	0.6842	NPC49964
Remote Similarity	0.6842	NPC470614
Remote Similarity	0.6837	NPC149224
Remote Similarity	0.6813	NPC69383
Remote Similarity	0.6813	NPC171148
Remote Similarity	0.6813	NPC313179
Remote Similarity	0.6809	NPC26117
Remote Similarity	0.6809	NPC96362
Remote Similarity	0.6804	NPC266511
Remote Similarity	0.68	NPC295668
Remote Similarity	0.6796	NPC288970
Remote Similarity	0.6778	NPC68443
Remote Similarity	0.6774	NPC148977
Remote Similarity	0.6774	NPC473943
Remote Similarity	0.6771	NPC113978
Remote Similarity	0.6771	NPC474634
Remote Similarity	0.6768	NPC474668
Remote Similarity	0.6768	NPC470542
Remote Similarity	0.6768	NPC2158
Remote Similarity	0.6744	NPC19569
Remote Similarity	0.6742	NPC189745
Remote Similarity	0.6739	NPC253190
Remote Similarity	0.6739	NPC321016
Remote Similarity	0.6739	NPC107059
Remote Similarity	0.6739	NPC321381
Remote Similarity	0.6739	NPC244488
Remote Similarity	0.6739	NPC247325
Remote Similarity	0.6739	NPC113733
Remote Similarity	0.6737	NPC476646
Remote Similarity	0.6737	NPC47761
Remote Similarity	0.6735	NPC139724
Remote Similarity	0.6735	NPC6605
Remote Similarity	0.6735	NPC201273
Remote Similarity	0.6733	NPC275671
Remote Similarity	0.6731	NPC477226
Remote Similarity	0.6703	NPC471797
Remote Similarity	0.6702	NPC30986
Remote Similarity	0.6702	NPC209430
Remote Similarity	0.6701	NPC231310
Remote Similarity	0.6701	NPC127606
Remote Similarity	0.6701	NPC475798
Remote Similarity	0.6701	NPC124172
Remote Similarity	0.67	NPC477606
Remote Similarity	0.67	NPC101886
Remote Similarity	0.6667	NPC202389
Remote Similarity	0.6667	NPC471798
Remote Similarity	0.6667	NPC296701
Remote Similarity	0.6667	NPC271967
Remote Similarity	0.6667	NPC189972
Remote Similarity	0.6667	NPC242001
Remote Similarity	0.6667	NPC155986
Remote Similarity	0.6667	NPC149680
Remote Similarity	0.6667	NPC318495
Remote Similarity	0.6667	NPC91594
Remote Similarity	0.6667	NPC198968
Remote Similarity	0.6667	NPC218616
Remote Similarity	0.6634	NPC473956
Remote Similarity	0.6634	NPC14380
Remote Similarity	0.6634	NPC192437
Remote Similarity	0.6634	NPC475751
Remote Similarity	0.6634	NPC270511
Remote Similarity	0.6634	NPC245410
Remote Similarity	0.6634	NPC470390
Remote Similarity	0.6633	NPC274448
Remote Similarity	0.663	NPC32832
Remote Similarity	0.663	NPC304309
Remote Similarity	0.663	NPC22105
Remote Similarity	0.663	NPC230301
Remote Similarity	0.663	NPC285893
Remote Similarity	0.663	NPC134847
Remote Similarity	0.663	NPC23231
Remote Similarity	0.663	NPC162742
Remote Similarity	0.663	NPC136188
Remote Similarity	0.663	NPC28657
Remote Similarity	0.663	NPC60818
Remote Similarity	0.663	NPC288035
Remote Similarity	0.663	NPC471468
Remote Similarity	0.6628	NPC110241
Remote Similarity	0.6602	NPC127718
Remote Similarity	0.6602	NPC209662
Remote Similarity	0.6602	NPC65402
Remote Similarity	0.6602	NPC473162
Remote Similarity	0.6602	NPC474690
Remote Similarity	0.6602	NPC144202
Remote Similarity	0.66	NPC67872
Remote Similarity	0.66	NPC133588
Remote Similarity	0.66	NPC4574
Remote Similarity	0.66	NPC475605
Remote Similarity	0.66	NPC280556
Remote Similarity	0.66	NPC212596
Remote Similarity	0.66	NPC475664
Remote Similarity	0.6598	NPC110778
Remote Similarity	0.6598	NPC477818
Remote Similarity	0.6598	NPC82538
Remote Similarity	0.6598	NPC237795
Remote Similarity	0.6598	NPC317458
Remote Similarity	0.6598	NPC141941
Remote Similarity	0.6598	NPC193870
Remote Similarity	0.6598	NPC475789
Remote Similarity	0.6596	NPC477522
Remote Similarity	0.6596	NPC167891
Remote Similarity	0.6596	NPC477514
Remote Similarity	0.6596	NPC11908
Remote Similarity	0.6596	NPC318136
Remote Similarity	0.6596	NPC83351
Remote Similarity	0.6593	NPC471799
Remote Similarity	0.6593	NPC474140
Remote Similarity	0.6593	NPC474743
Remote Similarity	0.6591	NPC68703
Remote Similarity	0.6591	NPC69649
Remote Similarity	0.6571	NPC99726
Remote Similarity	0.6566	NPC24277
Remote Similarity	0.6566	NPC269058
Remote Similarity	0.6566	NPC477604
Remote Similarity	0.6566	NPC71520
Remote Similarity	0.6562	NPC474759
Remote Similarity	0.6562	NPC7505
Remote Similarity	0.6562	NPC474752
Remote Similarity	0.6562	NPC82986
Remote Similarity	0.6562	NPC474731
Remote Similarity	0.6562	NPC474683
Remote Similarity	0.6559	NPC300324
Remote Similarity	0.6559	NPC63958
Remote Similarity	0.6559	NPC129165
Remote Similarity	0.6559	NPC265588
Remote Similarity	0.6559	NPC240604
Remote Similarity	0.6559	NPC134330
Remote Similarity	0.6556	NPC470041
Remote Similarity	0.6556	NPC145498
Remote Similarity	0.6556	NPC34834
Remote Similarity	0.6538	NPC8774
Remote Similarity	0.6535	NPC257485
Remote Similarity	0.6535	NPC128066
Remote Similarity	0.6535	NPC109744
Remote Similarity	0.6531	NPC209802
Remote Similarity	0.6531	NPC256567
Remote Similarity	0.6531	NPC478102
Remote Similarity	0.6526	NPC328714

Drug Structure

NPD7136 OpenBabel08211711362D 35 37 0 0 1 0 0 0 0 0999 V2000 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3920 0.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 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 3.8446 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 -0.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6704 -1.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8294 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1352 -0.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2820 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6214 -1.5803 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0862 0.0669 0.0000 C 0 0 1 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 4.5878 -0.8090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3646 -2.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2941 1.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.3156 -1.9405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2452 1.3541 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 2 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 25 1 0 0 0 0 15 28 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 1 1 1 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 23 29 1 6 0 0 0 24 28 1 0 0 0 0 25 28 1 1 0 0 0 26 30 1 1 0 0 0 27 33 1 0 0 0 0 28 6 1 1 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 31 33 2 0 0 0 0 32 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009141
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	474.28
ALogP	0.873
MLogP	3.99
XLogP	5.454
HDA	4
HBD	2
Rotatable Bonds	13
TPSA	82.98
RO5 Violation	1