NPASS drugs

Drug Information

Drug ID:	NPD7314
Drug Name:
Molecular Formula:	C29H41NO6
Canonical SMILES:	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)/C=C/c1ccc(cc1)OCCN(C)C
Standard InCHI:	InChI=1S/C29H41NO6/c1-20(2)7-13-24-28(3,36-24)27-26(32-6)23(15-16-29(27)19-34-29)35-25(31)14-10-21-8-11-22(12-9-21)33-18-17-30(4)5/h7-12,14,23-24,26-27H,13,15-19H2,1-6H3/b14-10+/t23-,24-,26-,27-,28+,29+/m1/s1
Standard InCHIKey:	ZEZFKUBILQRZCK-MJSCXXSSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7314

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	155
0.1-0.2	978
0.2-0.3	2181
0.3-0.4	5988
0.4-0.5	7347
0.5-0.6	3870
0.6-0.7	9501
0.7-0.8	869
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	0.8163	NPC469675
Intermediate Similarity	0.7823	NPC80170
Intermediate Similarity	0.7815	NPC306365
Intermediate Similarity	0.78	NPC471909
Intermediate Similarity	0.78	NPC471625
Intermediate Similarity	0.78	NPC472424
Intermediate Similarity	0.78	NPC281241
Intermediate Similarity	0.78	NPC86892
Intermediate Similarity	0.7785	NPC133956
Intermediate Similarity	0.7785	NPC296624
Intermediate Similarity	0.7785	NPC167111
Intermediate Similarity	0.7785	NPC471910
Intermediate Similarity	0.7785	NPC207002
Intermediate Similarity	0.7785	NPC318400
Intermediate Similarity	0.7756	NPC205361
Intermediate Similarity	0.7748	NPC149320
Intermediate Similarity	0.7748	NPC177281
Intermediate Similarity	0.7748	NPC55615
Intermediate Similarity	0.7748	NPC476455
Intermediate Similarity	0.7748	NPC128529
Intermediate Similarity	0.7748	NPC283019
Intermediate Similarity	0.7748	NPC160727
Intermediate Similarity	0.7748	NPC471630
Intermediate Similarity	0.7733	NPC260265
Intermediate Similarity	0.7733	NPC287182
Intermediate Similarity	0.7733	NPC319859
Intermediate Similarity	0.7733	NPC166672
Intermediate Similarity	0.7733	NPC18804
Intermediate Similarity	0.7733	NPC307412
Intermediate Similarity	0.7733	NPC198381
Intermediate Similarity	0.7733	NPC100986
Intermediate Similarity	0.7733	NPC195343
Intermediate Similarity	0.7733	NPC55149
Intermediate Similarity	0.7733	NPC164269
Intermediate Similarity	0.7733	NPC127888
Intermediate Similarity	0.7733	NPC47163
Intermediate Similarity	0.7733	NPC267412
Intermediate Similarity	0.7733	NPC84894
Intermediate Similarity	0.7733	NPC74655
Intermediate Similarity	0.7718	NPC14248
Intermediate Similarity	0.7716	NPC329640
Intermediate Similarity	0.7708	NPC279379
Intermediate Similarity	0.7703	NPC307042
Intermediate Similarity	0.7703	NPC79184
Intermediate Similarity	0.7703	NPC476399
Intermediate Similarity	0.7697	NPC14697
Intermediate Similarity	0.7697	NPC131198
Intermediate Similarity	0.7687	NPC210674
Intermediate Similarity	0.7687	NPC199204
Intermediate Similarity	0.7677	NPC138212
Intermediate Similarity	0.7671	NPC329272
Intermediate Similarity	0.7667	NPC241341
Intermediate Similarity	0.7667	NPC233018
Intermediate Similarity	0.7667	NPC7526
Intermediate Similarity	0.7667	NPC36437
Intermediate Similarity	0.7667	NPC222036
Intermediate Similarity	0.7643	NPC475872
Intermediate Similarity	0.7632	NPC286843
Intermediate Similarity	0.76	NPC137669
Intermediate Similarity	0.76	NPC319969
Intermediate Similarity	0.7595	NPC295297
Intermediate Similarity	0.7595	NPC137352
Intermediate Similarity	0.7595	NPC183083
Intermediate Similarity	0.759	NPC474858
Intermediate Similarity	0.7584	NPC339621
Intermediate Similarity	0.7584	NPC233961
Intermediate Similarity	0.7584	NPC19242
Intermediate Similarity	0.7584	NPC280399
Intermediate Similarity	0.7582	NPC865
Intermediate Similarity	0.7582	NPC155963
Intermediate Similarity	0.758	NPC163898
Intermediate Similarity	0.7566	NPC311430
Intermediate Similarity	0.7566	NPC224941
Intermediate Similarity	0.7566	NPC234865
Intermediate Similarity	0.7566	NPC472525
Intermediate Similarity	0.7564	NPC119640
Intermediate Similarity	0.7564	NPC183646
Intermediate Similarity	0.7562	NPC477381
Intermediate Similarity	0.7551	NPC101894
Intermediate Similarity	0.755	NPC469449
Intermediate Similarity	0.7548	NPC138149
Intermediate Similarity	0.7548	NPC287286
Intermediate Similarity	0.7548	NPC300611
Intermediate Similarity	0.7547	NPC182119
Intermediate Similarity	0.7533	NPC267336
Intermediate Similarity	0.7533	NPC29734
Intermediate Similarity	0.7533	NPC272650
Intermediate Similarity	0.7532	NPC279573
Intermediate Similarity	0.7532	NPC151946
Intermediate Similarity	0.7532	NPC270256
Intermediate Similarity	0.7532	NPC307883
Intermediate Similarity	0.7532	NPC211110
Intermediate Similarity	0.7517	NPC168710
Intermediate Similarity	0.7516	NPC471824
Intermediate Similarity	0.7516	NPC313414
Intermediate Similarity	0.7516	NPC38099
Intermediate Similarity	0.7516	NPC476457
Intermediate Similarity	0.7516	NPC26954
Intermediate Similarity	0.7516	NPC477379
Intermediate Similarity	0.7516	NPC283331
Intermediate Similarity	0.75	NPC213173
Intermediate Similarity	0.75	NPC20631
Intermediate Similarity	0.75	NPC180716
Intermediate Similarity	0.75	NPC46180
Intermediate Similarity	0.75	NPC194841
Intermediate Similarity	0.75	NPC224475
Intermediate Similarity	0.75	NPC309953
Intermediate Similarity	0.75	NPC93640
Intermediate Similarity	0.75	NPC62366
Intermediate Similarity	0.75	NPC145769
Intermediate Similarity	0.75	NPC267064
Intermediate Similarity	0.75	NPC309744
Intermediate Similarity	0.7485	NPC329717
Intermediate Similarity	0.7484	NPC178129
Intermediate Similarity	0.7484	NPC312881
Intermediate Similarity	0.7483	NPC471828
Intermediate Similarity	0.7483	NPC471827
Intermediate Similarity	0.7483	NPC170749
Intermediate Similarity	0.7468	NPC471069
Intermediate Similarity	0.7468	NPC232246
Intermediate Similarity	0.7468	NPC471068
Intermediate Similarity	0.7468	NPC153818
Intermediate Similarity	0.7468	NPC474521
Intermediate Similarity	0.7468	NPC126206
Intermediate Similarity	0.7468	NPC469701
Intermediate Similarity	0.7468	NPC474530
Intermediate Similarity	0.7468	NPC473934
Intermediate Similarity	0.7468	NPC474540
Intermediate Similarity	0.7467	NPC113098
Intermediate Similarity	0.7467	NPC244799
Intermediate Similarity	0.7467	NPC474617
Intermediate Similarity	0.7467	NPC240722
Intermediate Similarity	0.7453	NPC470916
Intermediate Similarity	0.7451	NPC33986
Intermediate Similarity	0.7438	NPC198129
Intermediate Similarity	0.7438	NPC327352
Intermediate Similarity	0.7438	NPC477375
Intermediate Similarity	0.7438	NPC252281
Intermediate Similarity	0.7438	NPC236166
Intermediate Similarity	0.7436	NPC472523
Intermediate Similarity	0.7436	NPC152771
Intermediate Similarity	0.7436	NPC195357
Intermediate Similarity	0.7434	NPC472522
Intermediate Similarity	0.7434	NPC31849
Intermediate Similarity	0.7432	NPC127604
Intermediate Similarity	0.7431	NPC471504
Intermediate Similarity	0.7431	NPC473290
Intermediate Similarity	0.7423	NPC149735
Intermediate Similarity	0.7419	NPC471072
Intermediate Similarity	0.7419	NPC471071
Intermediate Similarity	0.7419	NPC471070
Intermediate Similarity	0.7419	NPC43500
Intermediate Similarity	0.7419	NPC164148
Intermediate Similarity	0.7415	NPC27671
Intermediate Similarity	0.7415	NPC201667
Intermediate Similarity	0.7415	NPC73413
Intermediate Similarity	0.7407	NPC119252
Intermediate Similarity	0.7403	NPC471664
Intermediate Similarity	0.7403	NPC471719
Intermediate Similarity	0.7403	NPC167517
Intermediate Similarity	0.7403	NPC471665
Intermediate Similarity	0.7403	NPC78746
Intermediate Similarity	0.7403	NPC471988
Intermediate Similarity	0.7403	NPC143895
Intermediate Similarity	0.7403	NPC188380
Intermediate Similarity	0.7403	NPC224543
Intermediate Similarity	0.74	NPC123127
Intermediate Similarity	0.74	NPC27239
Intermediate Similarity	0.7397	NPC288238
Intermediate Similarity	0.7391	NPC477374
Intermediate Similarity	0.7391	NPC477376
Intermediate Similarity	0.7391	NPC474393
Intermediate Similarity	0.7391	NPC322426
Intermediate Similarity	0.7391	NPC474347
Intermediate Similarity	0.7389	NPC473792
Intermediate Similarity	0.7389	NPC131971
Intermediate Similarity	0.7389	NPC473873
Intermediate Similarity	0.7389	NPC67467
Intermediate Similarity	0.7386	NPC67247
Intermediate Similarity	0.7386	NPC474478
Intermediate Similarity	0.7386	NPC326600
Intermediate Similarity	0.7386	NPC204353
Intermediate Similarity	0.7386	NPC98179
Intermediate Similarity	0.7386	NPC253574
Intermediate Similarity	0.7386	NPC16485
Intermediate Similarity	0.7386	NPC474600
Intermediate Similarity	0.7386	NPC311339
Intermediate Similarity	0.7386	NPC37065
Intermediate Similarity	0.7386	NPC50896
Intermediate Similarity	0.7386	NPC135127
Intermediate Similarity	0.7383	NPC474670
Intermediate Similarity	0.7383	NPC473993
Intermediate Similarity	0.7383	NPC98745
Intermediate Similarity	0.7379	NPC163200
Intermediate Similarity	0.7379	NPC180006
Intermediate Similarity	0.7379	NPC235190
Intermediate Similarity	0.7379	NPC322569
Intermediate Similarity	0.7378	NPC473736
Intermediate Similarity	0.7375	NPC286038
Intermediate Similarity	0.7375	NPC15577

Drug Structure

NPD7314 OpenBabel08211711362D 36 39 0 0 1 0 0 0 0 0999 V2000 3.7156 -4.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3886 -4.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4282 2.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -2.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -2.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5622 0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 0.1340 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 4.4227 -3.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9392 -1.5731 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3660 -4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3660 -1.3660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5622 1.6340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -5.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -0.6072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 20 2 0 0 0 0 8 11 1 0 0 0 0 8 21 2 0 0 0 0 9 12 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 33 1 0 0 0 0 19 29 1 0 0 0 0 19 34 1 0 0 0 0 22 33 1 0 0 0 0 23 26 1 0 0 0 0 23 35 1 6 0 0 0 24 28 1 6 0 0 0 24 36 1 0 0 0 0 25 31 2 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 32 1 6 0 0 0 27 28 1 0 0 0 0 27 29 1 1 0 0 0 28 3 1 6 0 0 0 28 36 1 0 0 0 0 29 16 1 6 0 0 0 29 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013122; DCL001259; DIB008669
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6918502; 25144864
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.29
ALogP	1.2003
MLogP	3.88
XLogP	4.493
HDA	6
HBD	0
Rotatable Bonds	18
TPSA	73.06
RO5 Violation	1