NPASS drugs

Drug Information

Drug ID:	NPD7333
Drug Name:	ecalcidene
Molecular Formula:	C29H45NO3
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](CCC(=O)N2CCCCC2)C)C)/C1
Standard InCHI:	InChI=1S/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24+,25+,26-,27-,29+/m0/s1
Standard InCHIKey:	DXWZPQRKPXFQGC-QCUPEZPBSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7333

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	64
0.1-0.2	400
0.2-0.3	1630
0.3-0.4	11619
0.4-0.5	9572
0.5-0.6	6650
0.6-0.7	948
0.7-0.8	7
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	0.7593	NPC77703
Intermediate Similarity	0.7232	NPC475239
Intermediate Similarity	0.7217	NPC63511
Intermediate Similarity	0.71	NPC324772
Intermediate Similarity	0.7043	NPC476276
Intermediate Similarity	0.7037	NPC209662
Intermediate Similarity	0.703	NPC320525
Remote Similarity	0.6944	NPC472942
Remote Similarity	0.6942	NPC474006
Remote Similarity	0.6937	NPC91604
Remote Similarity	0.6923	NPC471224
Remote Similarity	0.6916	NPC69622
Remote Similarity	0.6893	NPC320548
Remote Similarity	0.6885	NPC35037
Remote Similarity	0.687	NPC476328
Remote Similarity	0.6857	NPC469994
Remote Similarity	0.6847	NPC474164
Remote Similarity	0.6827	NPC59453
Remote Similarity	0.6827	NPC221758
Remote Similarity	0.6822	NPC186688
Remote Similarity	0.6796	NPC311092
Remote Similarity	0.6789	NPC93027
Remote Similarity	0.6786	NPC103051
Remote Similarity	0.6786	NPC191565
Remote Similarity	0.6783	NPC212874
Remote Similarity	0.678	NPC473232
Remote Similarity	0.678	NPC328052
Remote Similarity	0.6762	NPC474083
Remote Similarity	0.6759	NPC48010
Remote Similarity	0.6754	NPC176012
Remote Similarity	0.6754	NPC50815
Remote Similarity	0.6754	NPC476755
Remote Similarity	0.6729	NPC193360
Remote Similarity	0.6727	NPC474690
Remote Similarity	0.6726	NPC477964
Remote Similarity	0.6699	NPC4166
Remote Similarity	0.6698	NPC31564
Remote Similarity	0.6698	NPC155011
Remote Similarity	0.6698	NPC474732
Remote Similarity	0.6698	NPC51014
Remote Similarity	0.6698	NPC474778
Remote Similarity	0.6698	NPC474733
Remote Similarity	0.6698	NPC473168
Remote Similarity	0.6698	NPC145879
Remote Similarity	0.6697	NPC131872
Remote Similarity	0.6696	NPC98765
Remote Similarity	0.6696	NPC247957
Remote Similarity	0.6696	NPC249187
Remote Similarity	0.6667	NPC271195
Remote Similarity	0.6667	NPC31985
Remote Similarity	0.6667	NPC214043
Remote Similarity	0.6667	NPC127063
Remote Similarity	0.6667	NPC1015
Remote Similarity	0.6667	NPC473157
Remote Similarity	0.6667	NPC165064
Remote Similarity	0.6667	NPC82902
Remote Similarity	0.6667	NPC314550
Remote Similarity	0.6667	NPC2983
Remote Similarity	0.6667	NPC46981
Remote Similarity	0.6667	NPC309603
Remote Similarity	0.6667	NPC85774
Remote Similarity	0.6667	NPC473999
Remote Similarity	0.664	NPC238323
Remote Similarity	0.6639	NPC472359
Remote Similarity	0.6638	NPC72255
Remote Similarity	0.6636	NPC474736
Remote Similarity	0.6636	NPC90652
Remote Similarity	0.6636	NPC475740
Remote Similarity	0.6636	NPC317590
Remote Similarity	0.6636	NPC58063
Remote Similarity	0.6636	NPC287079
Remote Similarity	0.6635	NPC151519
Remote Similarity	0.6635	NPC215474
Remote Similarity	0.6612	NPC478137
Remote Similarity	0.6609	NPC471083
Remote Similarity	0.6609	NPC247060
Remote Similarity	0.6609	NPC152718
Remote Similarity	0.6607	NPC289140
Remote Similarity	0.6607	NPC78473
Remote Similarity	0.6606	NPC312637
Remote Similarity	0.6604	NPC469948
Remote Similarity	0.6604	NPC75810
Remote Similarity	0.6604	NPC474218
Remote Similarity	0.6598	NPC167272
Remote Similarity	0.6598	NPC269877
Remote Similarity	0.6581	NPC257353
Remote Similarity	0.6579	NPC83709
Remote Similarity	0.6577	NPC245972
Remote Similarity	0.6577	NPC292793
Remote Similarity	0.6577	NPC469406
Remote Similarity	0.6577	NPC473162
Remote Similarity	0.6577	NPC196485
Remote Similarity	0.6574	NPC310752
Remote Similarity	0.6574	NPC292491
Remote Similarity	0.6574	NPC44181
Remote Similarity	0.6574	NPC328313
Remote Similarity	0.6574	NPC470417
Remote Similarity	0.6571	NPC476082
Remote Similarity	0.6571	NPC278648
Remote Similarity	0.6569	NPC82635
Remote Similarity	0.656	NPC477143
Remote Similarity	0.656	NPC477140
Remote Similarity	0.6549	NPC140300
Remote Similarity	0.6549	NPC474938
Remote Similarity	0.6549	NPC474785
Remote Similarity	0.6545	NPC473998
Remote Similarity	0.6545	NPC475806
Remote Similarity	0.6545	NPC233116
Remote Similarity	0.6542	NPC89077
Remote Similarity	0.6542	NPC222613
Remote Similarity	0.6542	NPC475022
Remote Similarity	0.6542	NPC118648
Remote Similarity	0.6538	NPC209620
Remote Similarity	0.6538	NPC23852
Remote Similarity	0.6538	NPC470383
Remote Similarity	0.6532	NPC471109
Remote Similarity	0.6532	NPC476952
Remote Similarity	0.6531	NPC9161
Remote Similarity	0.6531	NPC49422
Remote Similarity	0.6522	NPC474348
Remote Similarity	0.6518	NPC272732
Remote Similarity	0.6518	NPC311164
Remote Similarity	0.6518	NPC472932
Remote Similarity	0.6518	NPC180950
Remote Similarity	0.6514	NPC102414
Remote Similarity	0.6514	NPC76879
Remote Similarity	0.6514	NPC84271
Remote Similarity	0.6514	NPC475921
Remote Similarity	0.6514	NPC77168
Remote Similarity	0.6514	NPC474704
Remote Similarity	0.6514	NPC268406
Remote Similarity	0.6514	NPC32830
Remote Similarity	0.6514	NPC474245
Remote Similarity	0.6514	NPC26959
Remote Similarity	0.6512	NPC317654
Remote Similarity	0.6512	NPC96010
Remote Similarity	0.6509	NPC473246
Remote Similarity	0.6509	NPC476038
Remote Similarity	0.6509	NPC194937
Remote Similarity	0.65	NPC329090
Remote Similarity	0.65	NPC287764
Remote Similarity	0.65	NPC27395
Remote Similarity	0.6496	NPC119329
Remote Similarity	0.6496	NPC469958
Remote Similarity	0.6491	NPC235464
Remote Similarity	0.6491	NPC166745
Remote Similarity	0.6491	NPC119036
Remote Similarity	0.6489	NPC478139
Remote Similarity	0.6486	NPC472930
Remote Similarity	0.6486	NPC477520
Remote Similarity	0.6486	NPC250575
Remote Similarity	0.6481	NPC136548
Remote Similarity	0.6481	NPC141292
Remote Similarity	0.6481	NPC474684
Remote Similarity	0.6481	NPC142361
Remote Similarity	0.6476	NPC145143
Remote Similarity	0.6476	NPC50964
Remote Similarity	0.6476	NPC477858
Remote Similarity	0.6471	NPC472219
Remote Similarity	0.6471	NPC472217
Remote Similarity	0.6471	NPC472218
Remote Similarity	0.6466	NPC226509
Remote Similarity	0.646	NPC155676
Remote Similarity	0.646	NPC49371
Remote Similarity	0.646	NPC476903
Remote Similarity	0.6455	NPC320026
Remote Similarity	0.6455	NPC171441
Remote Similarity	0.6449	NPC470574
Remote Similarity	0.6449	NPC283733
Remote Similarity	0.6449	NPC202868
Remote Similarity	0.6442	NPC472478
Remote Similarity	0.6441	NPC233256
Remote Similarity	0.6441	NPC195841
Remote Similarity	0.6436	NPC319090
Remote Similarity	0.6436	NPC328104
Remote Similarity	0.6435	NPC218383
Remote Similarity	0.6435	NPC154072
Remote Similarity	0.6429	NPC299100
Remote Similarity	0.6429	NPC111015
Remote Similarity	0.6429	NPC8993
Remote Similarity	0.6423	NPC145501
Remote Similarity	0.6422	NPC53911
Remote Similarity	0.6422	NPC471722
Remote Similarity	0.6417	NPC274895
Remote Similarity	0.6417	NPC95920
Remote Similarity	0.6417	NPC147835
Remote Similarity	0.6417	NPC253645
Remote Similarity	0.6417	NPC85001
Remote Similarity	0.6415	NPC470384
Remote Similarity	0.641	NPC222153
Remote Similarity	0.641	NPC26478
Remote Similarity	0.6408	NPC474216
Remote Similarity	0.6408	NPC87604
Remote Similarity	0.6404	NPC108078
Remote Similarity	0.6404	NPC320306
Remote Similarity	0.6404	NPC184033
Remote Similarity	0.6404	NPC126815
Remote Similarity	0.6404	NPC190554
Remote Similarity	0.6396	NPC262870
Remote Similarity	0.6389	NPC20688

Drug Structure

NPD7333 OpenBabel08211711362D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.3904 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 -1.3101 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -4.0862 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 -2.0303 -0.4898 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 -3.0085 -0.6977 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 -1.6702 -2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -3.3430 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 -1.7213 0.4612 0.0000 C 0 0 1 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 1.7321 -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 -3.3175 -1.6488 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 -2.6483 -2.3920 0.0000 N 0 0 0 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 -4.2956 -1.8567 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 2 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 1 1 6 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 24 31 1 6 0 0 0 25 29 1 1 0 0 0 26 29 1 1 0 0 0 27 32 1 1 0 0 0 28 30 1 0 0 0 0 28 33 2 0 0 0 0 29 3 1 1 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009810
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	455.34
ALogP	-0.7875
MLogP	4.21
XLogP	5.986
HDA	4
HBD	2
Rotatable Bonds	10
TPSA	60.77
RO5 Violation	1