NPASS drugs

Drug Information

Drug ID:	NPD7637
Drug Name:	tisocalcitate
Molecular Formula:	C31H48O5
Canonical SMILES:	CC(OC(=O)C([C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=CC=C/1C[C@@H](O)C[C@@H](C1=C)O)C)O)(C)C)C
Standard InCHI:	InChI=1S/C31H48O5/c1-19(2)36-29(35)30(5,6)28(34)15-10-20(3)25-13-14-26-22(9-8-16-31(25,26)7)11-12-23-17-24(32)18-27(33)21(23)4/h10-12,15,19-20,24-28,32-34H,4,8-9,13-14,16-18H2,1-3,5-7H3/b15-10+,22-11+,23-12-/t20-,24-,25-,26+,27+,28-,31-/m1/s1
Standard InCHIKey:	AUMBXYDXKLLKEK-BGMQPCSBSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7637

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	117
0.1-0.2	532
0.2-0.3	2432
0.3-0.4	4576
0.4-0.5	11695
0.5-0.6	5137
0.6-0.7	5489
0.7-0.8	909
0.8-0.85	3
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	0.8182	NPC320525
Intermediate Similarity	0.8068	NPC324772
Intermediate Similarity	0.8	NPC320548
Intermediate Similarity	0.798	NPC115899
Intermediate Similarity	0.7941	NPC473284
Intermediate Similarity	0.7895	NPC234335
Intermediate Similarity	0.7879	NPC266955
Intermediate Similarity	0.7879	NPC477521
Intermediate Similarity	0.7864	NPC472218
Intermediate Similarity	0.7864	NPC220155
Intermediate Similarity	0.7864	NPC472219
Intermediate Similarity	0.7864	NPC472217
Intermediate Similarity	0.7857	NPC99726
Intermediate Similarity	0.7849	NPC86005
Intermediate Similarity	0.7849	NPC128644
Intermediate Similarity	0.7822	NPC475050
Intermediate Similarity	0.7822	NPC222153
Intermediate Similarity	0.7822	NPC72151
Intermediate Similarity	0.781	NPC474315
Intermediate Similarity	0.78	NPC282524
Intermediate Similarity	0.7755	NPC471153
Intermediate Similarity	0.7755	NPC276103
Intermediate Similarity	0.7755	NPC54248
Intermediate Similarity	0.7745	NPC201763
Intermediate Similarity	0.7742	NPC477668
Intermediate Similarity	0.7732	NPC474922
Intermediate Similarity	0.7723	NPC114540
Intermediate Similarity	0.7723	NPC320447
Intermediate Similarity	0.7723	NPC155332
Intermediate Similarity	0.7723	NPC32577
Intermediate Similarity	0.7717	NPC102048
Intermediate Similarity	0.7684	NPC118193
Intermediate Similarity	0.7684	NPC16265
Intermediate Similarity	0.7684	NPC256902
Intermediate Similarity	0.7677	NPC141401
Intermediate Similarity	0.766	NPC477959
Intermediate Similarity	0.7653	NPC209355
Intermediate Similarity	0.7653	NPC88310
Intermediate Similarity	0.7647	NPC473283
Intermediate Similarity	0.7647	NPC9161
Intermediate Similarity	0.7647	NPC329345
Intermediate Similarity	0.7647	NPC49422
Intermediate Similarity	0.7647	NPC475526
Intermediate Similarity	0.7634	NPC329738
Intermediate Similarity	0.7634	NPC269638
Intermediate Similarity	0.7634	NPC476602
Intermediate Similarity	0.7629	NPC205034
Intermediate Similarity	0.7629	NPC152778
Intermediate Similarity	0.7629	NPC162615
Intermediate Similarity	0.7619	NPC284828
Intermediate Similarity	0.7619	NPC472216
Intermediate Similarity	0.7619	NPC5475
Intermediate Similarity	0.7619	NPC173905
Intermediate Similarity	0.7619	NPC475065
Intermediate Similarity	0.7619	NPC257082
Intermediate Similarity	0.7609	NPC42476
Intermediate Similarity	0.7609	NPC477667
Intermediate Similarity	0.7604	NPC48732
Intermediate Similarity	0.7604	NPC232202
Intermediate Similarity	0.7604	NPC182136
Intermediate Similarity	0.76	NPC119036
Intermediate Similarity	0.7596	NPC91034
Intermediate Similarity	0.7596	NPC329048
Intermediate Similarity	0.7596	NPC263729
Intermediate Similarity	0.7596	NPC330011
Intermediate Similarity	0.7576	NPC195366
Intermediate Similarity	0.7576	NPC16967
Intermediate Similarity	0.7576	NPC114743
Intermediate Similarity	0.7576	NPC471903
Intermediate Similarity	0.7576	NPC301534
Intermediate Similarity	0.7576	NPC250757
Intermediate Similarity	0.7553	NPC474970
Intermediate Similarity	0.7553	NPC329692
Intermediate Similarity	0.7551	NPC119562
Intermediate Similarity	0.7551	NPC279410
Intermediate Similarity	0.7551	NPC469406
Intermediate Similarity	0.7551	NPC474690
Intermediate Similarity	0.7551	NPC57117
Intermediate Similarity	0.7549	NPC477054
Intermediate Similarity	0.7529	NPC269877
Intermediate Similarity	0.7529	NPC167272
Intermediate Similarity	0.7527	NPC165064
Intermediate Similarity	0.7526	NPC474018
Intermediate Similarity	0.7526	NPC177641
Intermediate Similarity	0.7526	NPC472814
Intermediate Similarity	0.7526	NPC177037
Intermediate Similarity	0.7526	NPC36491
Intermediate Similarity	0.7526	NPC473986
Intermediate Similarity	0.7525	NPC251680
Intermediate Similarity	0.7525	NPC35751
Intermediate Similarity	0.7525	NPC227865
Intermediate Similarity	0.7524	NPC163216
Intermediate Similarity	0.7524	NPC318363
Intermediate Similarity	0.7524	NPC473482
Intermediate Similarity	0.7524	NPC475418
Intermediate Similarity	0.75	NPC107243
Intermediate Similarity	0.75	NPC287668
Intermediate Similarity	0.75	NPC475894
Intermediate Similarity	0.75	NPC156546
Intermediate Similarity	0.75	NPC474570
Intermediate Similarity	0.75	NPC79027
Intermediate Similarity	0.75	NPC98112
Intermediate Similarity	0.75	NPC314727
Intermediate Similarity	0.75	NPC146554
Intermediate Similarity	0.75	NPC202705
Intermediate Similarity	0.75	NPC73911
Intermediate Similarity	0.75	NPC50964
Intermediate Similarity	0.7476	NPC473694
Intermediate Similarity	0.7476	NPC134270
Intermediate Similarity	0.7476	NPC475334
Intermediate Similarity	0.7476	NPC85742
Intermediate Similarity	0.7476	NPC475623
Intermediate Similarity	0.7475	NPC279974
Intermediate Similarity	0.7475	NPC54905
Intermediate Similarity	0.7475	NPC314009
Intermediate Similarity	0.7475	NPC471786
Intermediate Similarity	0.7475	NPC276110
Intermediate Similarity	0.7475	NPC37603
Intermediate Similarity	0.7474	NPC199382
Intermediate Similarity	0.7474	NPC96496
Intermediate Similarity	0.7455	NPC476959
Intermediate Similarity	0.7453	NPC285298
Intermediate Similarity	0.7451	NPC99411
Intermediate Similarity	0.7451	NPC289670
Intermediate Similarity	0.7451	NPC477051
Intermediate Similarity	0.7451	NPC475617
Intermediate Similarity	0.7451	NPC477053
Intermediate Similarity	0.7451	NPC472924
Intermediate Similarity	0.7451	NPC477052
Intermediate Similarity	0.7449	NPC38232
Intermediate Similarity	0.7449	NPC99653
Intermediate Similarity	0.7449	NPC472954
Intermediate Similarity	0.7449	NPC214697
Intermediate Similarity	0.7449	NPC472942
Intermediate Similarity	0.7447	NPC283733
Intermediate Similarity	0.7447	NPC76333
Intermediate Similarity	0.7426	NPC108368
Intermediate Similarity	0.7426	NPC159763
Intermediate Similarity	0.7426	NPC278386
Intermediate Similarity	0.7426	NPC166745
Intermediate Similarity	0.7426	NPC218107
Intermediate Similarity	0.7426	NPC124512
Intermediate Similarity	0.7426	NPC98868
Intermediate Similarity	0.7426	NPC278673
Intermediate Similarity	0.7426	NPC235464
Intermediate Similarity	0.7426	NPC57079
Intermediate Similarity	0.7423	NPC472466
Intermediate Similarity	0.7423	NPC313670
Intermediate Similarity	0.7423	NPC78973
Intermediate Similarity	0.7423	NPC209816
Intermediate Similarity	0.7423	NPC310479
Intermediate Similarity	0.7423	NPC469403
Intermediate Similarity	0.7419	NPC311070
Intermediate Similarity	0.7419	NPC470384
Intermediate Similarity	0.7411	NPC476962
Intermediate Similarity	0.7407	NPC475970
Intermediate Similarity	0.7407	NPC44537
Intermediate Similarity	0.7404	NPC80809
Intermediate Similarity	0.7404	NPC309190
Intermediate Similarity	0.7404	NPC470321
Intermediate Similarity	0.7404	NPC272632
Intermediate Similarity	0.7404	NPC473207
Intermediate Similarity	0.7404	NPC81567
Intermediate Similarity	0.7404	NPC201144
Intermediate Similarity	0.7404	NPC103298
Intermediate Similarity	0.7404	NPC473543
Intermediate Similarity	0.7404	NPC201880
Intermediate Similarity	0.7404	NPC288502
Intermediate Similarity	0.7404	NPC264867
Intermediate Similarity	0.7404	NPC121518
Intermediate Similarity	0.7404	NPC181104
Intermediate Similarity	0.7404	NPC475335
Intermediate Similarity	0.7404	NPC239162
Intermediate Similarity	0.7404	NPC475331
Intermediate Similarity	0.74	NPC29152
Intermediate Similarity	0.74	NPC134072
Intermediate Similarity	0.74	NPC120708
Intermediate Similarity	0.74	NPC327788
Intermediate Similarity	0.74	NPC234993
Intermediate Similarity	0.74	NPC473153
Intermediate Similarity	0.74	NPC242848
Intermediate Similarity	0.7396	NPC474629
Intermediate Similarity	0.7396	NPC472220
Intermediate Similarity	0.7396	NPC97884
Intermediate Similarity	0.7396	NPC473879
Intermediate Similarity	0.7391	NPC209620
Intermediate Similarity	0.7391	NPC23852
Intermediate Similarity	0.7386	NPC27395
Intermediate Similarity	0.7386	NPC329090
Intermediate Similarity	0.7383	NPC472215
Intermediate Similarity	0.7383	NPC472214
Intermediate Similarity	0.7383	NPC238850
Intermediate Similarity	0.7379	NPC476081
Intermediate Similarity	0.7379	NPC478156
Intermediate Similarity	0.7379	NPC238397
Intermediate Similarity	0.7379	NPC471363
Intermediate Similarity	0.7379	NPC475344
Intermediate Similarity	0.7379	NPC476471
Intermediate Similarity	0.7379	NPC193934
Intermediate Similarity	0.7379	NPC271980

Drug Structure

NPD7637 OpenBabel08211712022D 39 41 0 0 1 0 0 0 0 0999 V2000 -0.6410 -4.6214 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 -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 -2.4404 -3.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 -3.0611 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 -2.0303 -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 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 -1.3101 -3.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 2 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 2 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 -2.6483 -2.3920 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 -4.2956 -1.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3612 -1.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -2.9272 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 -4.6046 -2.8078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 4 21 2 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 23 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 16 31 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 24 1 0 0 0 0 18 27 1 0 0 0 0 19 36 1 0 0 0 0 20 3 1 1 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 32 1 6 0 0 0 25 31 1 1 0 0 0 26 31 1 1 0 0 0 27 33 1 1 0 0 0 28 15 1 6 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 35 2 0 0 0 0 29 36 1 0 0 0 0 31 7 1 1 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015383
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	500.35
ALogP	1.2301
MLogP	4.32
XLogP	6.32
HDA	5
HBD	3
Rotatable Bonds	17
TPSA	86.99
RO5 Violation	1