NPASS drugs

Drug Information

Drug ID:	NPD6695
Drug Name:	Maxacalcitol
Molecular Formula:	C26H42O4
Canonical SMILES:	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](OCCC(O)(C)C)C)C)/C1
Standard InCHI:	InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1
Standard InCHIKey:	DTXXSJZBSTYZKE-ZDQKKZTESA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6695

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	103
0.1-0.2	722
0.2-0.3	2781
0.3-0.4	7039
0.4-0.5	9792
0.5-0.6	5442
0.6-0.7	4116
0.7-0.8	828
0.8-0.85	59
0.85-0.9	5
0.9-0.95	1
0.95-1	2

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
High Similarity	0.974	NPC320525
High Similarity	0.961	NPC324772
High Similarity	0.9494	NPC320548
High Similarity	0.8831	NPC329090
High Similarity	0.8831	NPC27395
High Similarity	0.8718	NPC319090
High Similarity	0.8718	NPC328104
High Similarity	0.8608	NPC315261
Intermediate Similarity	0.8471	NPC6391
Intermediate Similarity	0.8471	NPC152808
Intermediate Similarity	0.8471	NPC293287
Intermediate Similarity	0.8313	NPC470383
Intermediate Similarity	0.8313	NPC209620
Intermediate Similarity	0.8313	NPC23852
Intermediate Similarity	0.8312	NPC269877
Intermediate Similarity	0.8312	NPC167272
Intermediate Similarity	0.8256	NPC261266
Intermediate Similarity	0.8235	NPC205845
Intermediate Similarity	0.8214	NPC101462
Intermediate Similarity	0.8214	NPC50964
Intermediate Similarity	0.8205	NPC49422
Intermediate Similarity	0.8205	NPC9161
Intermediate Similarity	0.8202	NPC97404
Intermediate Similarity	0.8202	NPC41554
Intermediate Similarity	0.8193	NPC164840
Intermediate Similarity	0.8193	NPC241290
Intermediate Similarity	0.8193	NPC209944
Intermediate Similarity	0.8182	NPC470361
Intermediate Similarity	0.8171	NPC87604
Intermediate Similarity	0.8171	NPC474216
Intermediate Similarity	0.8161	NPC149224
Intermediate Similarity	0.814	NPC470360
Intermediate Similarity	0.814	NPC266511
Intermediate Similarity	0.8118	NPC474634
Intermediate Similarity	0.8118	NPC475789
Intermediate Similarity	0.8118	NPC470384
Intermediate Similarity	0.8111	NPC310013
Intermediate Similarity	0.8095	NPC264245
Intermediate Similarity	0.809	NPC11216
Intermediate Similarity	0.809	NPC204188
Intermediate Similarity	0.809	NPC3345
Intermediate Similarity	0.809	NPC295668
Intermediate Similarity	0.809	NPC329596
Intermediate Similarity	0.809	NPC80561
Intermediate Similarity	0.809	NPC291484
Intermediate Similarity	0.8072	NPC84694
Intermediate Similarity	0.8072	NPC28862
Intermediate Similarity	0.8072	NPC109546
Intermediate Similarity	0.8072	NPC81306
Intermediate Similarity	0.8072	NPC47982
Intermediate Similarity	0.8072	NPC143182
Intermediate Similarity	0.8068	NPC474668
Intermediate Similarity	0.8049	NPC31037
Intermediate Similarity	0.8049	NPC155986
Intermediate Similarity	0.8049	NPC198968
Intermediate Similarity	0.8049	NPC318495
Intermediate Similarity	0.8046	NPC201273
Intermediate Similarity	0.8046	NPC299068
Intermediate Similarity	0.8043	NPC288970
Intermediate Similarity	0.8023	NPC238485
Intermediate Similarity	0.8023	NPC474047
Intermediate Similarity	0.8023	NPC474493
Intermediate Similarity	0.8023	NPC185568
Intermediate Similarity	0.8022	NPC144202
Intermediate Similarity	0.8	NPC470614
Intermediate Similarity	0.8	NPC1272
Intermediate Similarity	0.8	NPC49964
Intermediate Similarity	0.7976	NPC26117
Intermediate Similarity	0.7976	NPC234193
Intermediate Similarity	0.7957	NPC476893
Intermediate Similarity	0.7955	NPC475313
Intermediate Similarity	0.7952	NPC473943
Intermediate Similarity	0.7952	NPC18603
Intermediate Similarity	0.7952	NPC307965
Intermediate Similarity	0.7952	NPC76931
Intermediate Similarity	0.7935	NPC8774
Intermediate Similarity	0.7931	NPC274448
Intermediate Similarity	0.7931	NPC474349
Intermediate Similarity	0.7931	NPC474189
Intermediate Similarity	0.7927	NPC321016
Intermediate Similarity	0.7927	NPC244488
Intermediate Similarity	0.7927	NPC247325
Intermediate Similarity	0.7927	NPC107059
Intermediate Similarity	0.7927	NPC321381
Intermediate Similarity	0.7912	NPC27531
Intermediate Similarity	0.7907	NPC113978
Intermediate Similarity	0.7901	NPC306727
Intermediate Similarity	0.7882	NPC7505
Intermediate Similarity	0.7882	NPC249423
Intermediate Similarity	0.7882	NPC82986
Intermediate Similarity	0.7882	NPC474759
Intermediate Similarity	0.7882	NPC474731
Intermediate Similarity	0.7882	NPC47761
Intermediate Similarity	0.7882	NPC474752
Intermediate Similarity	0.7882	NPC474683
Intermediate Similarity	0.7872	NPC476895
Intermediate Similarity	0.7865	NPC280556
Intermediate Similarity	0.7865	NPC470542
Intermediate Similarity	0.7865	NPC2158
Intermediate Similarity	0.7857	NPC209430
Intermediate Similarity	0.7857	NPC328714
Intermediate Similarity	0.7857	NPC30986
Intermediate Similarity	0.7849	NPC210717
Intermediate Similarity	0.7849	NPC98457
Intermediate Similarity	0.7849	NPC227583
Intermediate Similarity	0.7849	NPC12103
Intermediate Similarity	0.7849	NPC103165
Intermediate Similarity	0.7841	NPC6605
Intermediate Similarity	0.7826	NPC65402
Intermediate Similarity	0.7826	NPC127718
Intermediate Similarity	0.7826	NPC477605
Intermediate Similarity	0.7816	NPC231310
Intermediate Similarity	0.7816	NPC124172
Intermediate Similarity	0.7805	NPC230301
Intermediate Similarity	0.7805	NPC22105
Intermediate Similarity	0.7805	NPC162742
Intermediate Similarity	0.7805	NPC28657
Intermediate Similarity	0.7805	NPC285893
Intermediate Similarity	0.7805	NPC136188
Intermediate Similarity	0.7805	NPC134847
Intermediate Similarity	0.7805	NPC304309
Intermediate Similarity	0.7805	NPC288035
Intermediate Similarity	0.7805	NPC32832
Intermediate Similarity	0.7802	NPC210268
Intermediate Similarity	0.7802	NPC234335
Intermediate Similarity	0.7802	NPC275671
Intermediate Similarity	0.7791	NPC5985
Intermediate Similarity	0.7791	NPC202389
Intermediate Similarity	0.7791	NPC155521
Intermediate Similarity	0.7791	NPC218616
Intermediate Similarity	0.7791	NPC296701
Intermediate Similarity	0.7791	NPC189972
Intermediate Similarity	0.7791	NPC30166
Intermediate Similarity	0.7778	NPC128066
Intermediate Similarity	0.7778	NPC101886
Intermediate Similarity	0.7778	NPC474140
Intermediate Similarity	0.7766	NPC261807
Intermediate Similarity	0.7765	NPC322313
Intermediate Similarity	0.7765	NPC236237
Intermediate Similarity	0.7765	NPC102253
Intermediate Similarity	0.7753	NPC271967
Intermediate Similarity	0.7742	NPC476894
Intermediate Similarity	0.7738	NPC285761
Intermediate Similarity	0.7738	NPC31828
Intermediate Similarity	0.7738	NPC477514
Intermediate Similarity	0.7738	NPC477522
Intermediate Similarity	0.7727	NPC157257
Intermediate Similarity	0.7722	NPC160209
Intermediate Similarity	0.7717	NPC119379
Intermediate Similarity	0.7717	NPC98193
Intermediate Similarity	0.7711	NPC300324
Intermediate Similarity	0.7711	NPC113733
Intermediate Similarity	0.7711	NPC240604
Intermediate Similarity	0.7708	NPC476896
Intermediate Similarity	0.7701	NPC110778
Intermediate Similarity	0.7701	NPC317458
Intermediate Similarity	0.7701	NPC232023
Intermediate Similarity	0.7692	NPC191323
Intermediate Similarity	0.7692	NPC192437
Intermediate Similarity	0.7692	NPC270511
Intermediate Similarity	0.7692	NPC14380
Intermediate Similarity	0.7692	NPC473956
Intermediate Similarity	0.7692	NPC245410
Intermediate Similarity	0.7692	NPC475751
Intermediate Similarity	0.7692	NPC470390
Intermediate Similarity	0.7683	NPC469533
Intermediate Similarity	0.7683	NPC469534
Intermediate Similarity	0.7683	NPC469593
Intermediate Similarity	0.7667	NPC471952
Intermediate Similarity	0.7667	NPC475605
Intermediate Similarity	0.7667	NPC133588
Intermediate Similarity	0.7667	NPC67872
Intermediate Similarity	0.7667	NPC4574
Intermediate Similarity	0.7667	NPC212596
Intermediate Similarity	0.7662	NPC309300
Intermediate Similarity	0.766	NPC72204
Intermediate Similarity	0.766	NPC276103
Intermediate Similarity	0.766	NPC471903
Intermediate Similarity	0.766	NPC54248
Intermediate Similarity	0.7647	NPC472463
Intermediate Similarity	0.7647	NPC80530
Intermediate Similarity	0.7647	NPC273410
Intermediate Similarity	0.764	NPC24277
Intermediate Similarity	0.764	NPC71520
Intermediate Similarity	0.764	NPC94462
Intermediate Similarity	0.764	NPC269058
Intermediate Similarity	0.764	NPC139724
Intermediate Similarity	0.764	NPC125399
Intermediate Similarity	0.764	NPC474970
Intermediate Similarity	0.764	NPC477668
Intermediate Similarity	0.7634	NPC474922
Intermediate Similarity	0.7629	NPC471889
Intermediate Similarity	0.7619	NPC34019
Intermediate Similarity	0.7614	NPC102048
Intermediate Similarity	0.7614	NPC470077
Intermediate Similarity	0.7614	NPC256567
Intermediate Similarity	0.7614	NPC475798
Intermediate Similarity	0.7614	NPC127606
Intermediate Similarity	0.7614	NPC86238
Intermediate Similarity	0.7614	NPC222634

Drug Structure

NPD6695 OpenBabel08211710072D 33 35 0 0 1 0 0 0 0 0999 V2000 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3989 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4478 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 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 2.5981 0.5000 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 -0.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 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 -3.6776 0.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -0.6977 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 6.0622 1.5000 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 -1.7213 0.4612 0.0000 C 0 0 1 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7431 0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6557 -0.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3249 0.5806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.4898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3030 0.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 30 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 2 1 1 0 0 0 18 22 1 0 0 0 0 18 30 1 0 0 0 0 19 23 1 0 0 0 0 21 27 1 6 0 0 0 22 26 1 1 0 0 0 23 26 1 1 0 0 0 24 28 1 1 0 0 0 25 29 1 0 0 0 0 26 5 1 1 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001372
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6398761
ChEBI
CAS Number

Drug Properties

Molecular Weight	418.31
ALogP	-0.3033
MLogP	3.88
XLogP	4.378
HDA	4
HBD	3
Rotatable Bonds	13
TPSA	69.92
RO5 Violation	0