NPASS drugs

Drug Information

Drug ID:	NPD7315
Drug Name:
Molecular Formula:	C29H41NO7
Canonical SMILES:	COCCOC[C@@H](C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=NC1CCC(CC1)C(=O)O)O
Standard InCHI:	InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21?,23-,24?/m0/s1
Standard InCHIKey:	ZTWZVMIYIIVABD-RZMWZJFBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7315

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	152
0.1-0.2	804
0.2-0.3	1864
0.3-0.4	4643
0.4-0.5	8595
0.5-0.6	4845
0.6-0.7	9879
0.7-0.8	108
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	0.7816	NPC88378
Intermediate Similarity	0.7816	NPC211713
Intermediate Similarity	0.7706	NPC67080
Intermediate Similarity	0.7643	NPC470392
Intermediate Similarity	0.7622	NPC313414
Intermediate Similarity	0.7616	NPC71205
Intermediate Similarity	0.7405	NPC470642
Intermediate Similarity	0.7391	NPC471395
Intermediate Similarity	0.7386	NPC326278
Intermediate Similarity	0.7368	NPC207675
Intermediate Similarity	0.7368	NPC56635
Intermediate Similarity	0.7368	NPC212699
Intermediate Similarity	0.7365	NPC132771
Intermediate Similarity	0.7356	NPC471394
Intermediate Similarity	0.7356	NPC293164
Intermediate Similarity	0.7345	NPC327694
Intermediate Similarity	0.7318	NPC477115
Intermediate Similarity	0.7303	NPC318472
Intermediate Similarity	0.7268	NPC115906
Intermediate Similarity	0.7262	NPC223185
Intermediate Similarity	0.7241	NPC156348
Intermediate Similarity	0.7235	NPC95990
Intermediate Similarity	0.7229	NPC155552
Intermediate Similarity	0.7228	NPC229234
Intermediate Similarity	0.7211	NPC66909
Intermediate Similarity	0.7204	NPC475919
Intermediate Similarity	0.7204	NPC474661
Intermediate Similarity	0.7176	NPC237208
Intermediate Similarity	0.7176	NPC286038
Intermediate Similarity	0.7174	NPC477816
Intermediate Similarity	0.7167	NPC474953
Intermediate Similarity	0.7151	NPC214629
Intermediate Similarity	0.7135	NPC66991
Intermediate Similarity	0.7135	NPC315542
Intermediate Similarity	0.7126	NPC473236
Intermediate Similarity	0.7125	NPC478147
Intermediate Similarity	0.712	NPC475794
Intermediate Similarity	0.7119	NPC15506
Intermediate Similarity	0.7118	NPC134621
Intermediate Similarity	0.7118	NPC29577
Intermediate Similarity	0.7112	NPC162694
Intermediate Similarity	0.711	NPC261659
Intermediate Similarity	0.711	NPC58661
Intermediate Similarity	0.7108	NPC307883
Intermediate Similarity	0.7104	NPC35680
Intermediate Similarity	0.7102	NPC55463
Intermediate Similarity	0.7102	NPC166116
Intermediate Similarity	0.7095	NPC3906
Intermediate Similarity	0.7093	NPC478189
Intermediate Similarity	0.7093	NPC253591
Intermediate Similarity	0.7092	NPC476500
Intermediate Similarity	0.7083	NPC253722
Intermediate Similarity	0.7083	NPC31751
Intermediate Similarity	0.7083	NPC253481
Intermediate Similarity	0.7081	NPC474607
Intermediate Similarity	0.7074	NPC141440
Intermediate Similarity	0.7073	NPC4982
Intermediate Similarity	0.7073	NPC300776
Intermediate Similarity	0.7073	NPC176814
Intermediate Similarity	0.7073	NPC68779
Intermediate Similarity	0.7073	NPC5310
Intermediate Similarity	0.7073	NPC213122
Intermediate Similarity	0.7071	NPC476496
Intermediate Similarity	0.7063	NPC223807
Intermediate Similarity	0.7059	NPC34780
Intermediate Similarity	0.7059	NPC290404
Intermediate Similarity	0.7059	NPC95123
Intermediate Similarity	0.7059	NPC169942
Intermediate Similarity	0.7059	NPC66404
Intermediate Similarity	0.7056	NPC326895
Intermediate Similarity	0.7053	NPC94499
Intermediate Similarity	0.7052	NPC146014
Intermediate Similarity	0.7052	NPC229882
Intermediate Similarity	0.7052	NPC158635
Intermediate Similarity	0.7049	NPC91043
Intermediate Similarity	0.7048	NPC281780
Intermediate Similarity	0.7045	NPC186316
Intermediate Similarity	0.7043	NPC474650
Intermediate Similarity	0.7041	NPC273657
Intermediate Similarity	0.7041	NPC106920
Intermediate Similarity	0.7037	NPC45191
Intermediate Similarity	0.7037	NPC475102
Intermediate Similarity	0.7037	NPC249425
Intermediate Similarity	0.7035	NPC142863
Intermediate Similarity	0.7033	NPC227683
Intermediate Similarity	0.7033	NPC167231
Intermediate Similarity	0.7033	NPC215802
Intermediate Similarity	0.703	NPC211386
Intermediate Similarity	0.7024	NPC29599
Intermediate Similarity	0.7024	NPC100675
Intermediate Similarity	0.7024	NPC51181
Intermediate Similarity	0.7022	NPC209473
Intermediate Similarity	0.7022	NPC329743
Intermediate Similarity	0.7021	NPC230098
Intermediate Similarity	0.702	NPC106840
Intermediate Similarity	0.702	NPC476495
Intermediate Similarity	0.702	NPC94687
Intermediate Similarity	0.7011	NPC60413
Intermediate Similarity	0.7006	NPC478055
Intermediate Similarity	0.7006	NPC265335
Intermediate Similarity	0.7006	NPC474983
Intermediate Similarity	0.7005	NPC475981
Intermediate Similarity	0.7005	NPC474746
Intermediate Similarity	0.7	NPC474599
Intermediate Similarity	0.7	NPC319549
Intermediate Similarity	0.7	NPC474036
Intermediate Similarity	0.7	NPC196091
Intermediate Similarity	0.7	NPC226708
Remote Similarity	0.6995	NPC475976
Remote Similarity	0.6994	NPC477698
Remote Similarity	0.6994	NPC146388
Remote Similarity	0.6994	NPC125570
Remote Similarity	0.6989	NPC476443
Remote Similarity	0.6989	NPC133817
Remote Similarity	0.6989	NPC298339
Remote Similarity	0.6985	NPC293347
Remote Similarity	0.6984	NPC64140
Remote Similarity	0.6984	NPC174122
Remote Similarity	0.6983	NPC73422
Remote Similarity	0.6983	NPC47623
Remote Similarity	0.6983	NPC310399
Remote Similarity	0.6979	NPC33256
Remote Similarity	0.6978	NPC164608
Remote Similarity	0.6975	NPC241354
Remote Similarity	0.6974	NPC64576
Remote Similarity	0.6974	NPC254045
Remote Similarity	0.6974	NPC201055
Remote Similarity	0.6974	NPC151470
Remote Similarity	0.6971	NPC56184
Remote Similarity	0.697	NPC311339
Remote Similarity	0.697	NPC37065
Remote Similarity	0.6966	NPC475780
Remote Similarity	0.6964	NPC66518
Remote Similarity	0.6961	NPC134047
Remote Similarity	0.6961	NPC173729
Remote Similarity	0.6961	NPC284842
Remote Similarity	0.6961	NPC223006
Remote Similarity	0.6961	NPC272750
Remote Similarity	0.6957	NPC296712
Remote Similarity	0.6954	NPC474305
Remote Similarity	0.6954	NPC233267
Remote Similarity	0.6954	NPC291049
Remote Similarity	0.6954	NPC6923
Remote Similarity	0.6952	NPC206061
Remote Similarity	0.6951	NPC169766
Remote Similarity	0.6946	NPC131198
Remote Similarity	0.6946	NPC98804
Remote Similarity	0.6946	NPC471069
Remote Similarity	0.6946	NPC308976
Remote Similarity	0.6946	NPC471068
Remote Similarity	0.6944	NPC90336
Remote Similarity	0.6941	NPC470273
Remote Similarity	0.6941	NPC469579
Remote Similarity	0.6941	NPC105648
Remote Similarity	0.6941	NPC477697
Remote Similarity	0.6941	NPC96692
Remote Similarity	0.6941	NPC250755
Remote Similarity	0.6941	NPC470811
Remote Similarity	0.6941	NPC477696
Remote Similarity	0.694	NPC471859
Remote Similarity	0.6939	NPC286135
Remote Similarity	0.6936	NPC182119
Remote Similarity	0.6936	NPC477879
Remote Similarity	0.6936	NPC473428
Remote Similarity	0.6932	NPC205392
Remote Similarity	0.6932	NPC105942
Remote Similarity	0.6932	NPC299706
Remote Similarity	0.6932	NPC115466
Remote Similarity	0.6932	NPC245615
Remote Similarity	0.6932	NPC273483
Remote Similarity	0.6932	NPC61604
Remote Similarity	0.6931	NPC234069
Remote Similarity	0.6928	NPC72796
Remote Similarity	0.6928	NPC252343
Remote Similarity	0.6928	NPC44245
Remote Similarity	0.6928	NPC113295
Remote Similarity	0.6928	NPC470990
Remote Similarity	0.6923	NPC166137
Remote Similarity	0.6923	NPC282291
Remote Similarity	0.6919	NPC30890
Remote Similarity	0.6919	NPC80472
Remote Similarity	0.6919	NPC3982
Remote Similarity	0.6919	NPC474470
Remote Similarity	0.6915	NPC276120
Remote Similarity	0.6914	NPC119252
Remote Similarity	0.6914	NPC231668
Remote Similarity	0.6914	NPC309979
Remote Similarity	0.6914	NPC140133
Remote Similarity	0.6914	NPC164082
Remote Similarity	0.6914	NPC178048
Remote Similarity	0.6914	NPC307780
Remote Similarity	0.6909	NPC205915
Remote Similarity	0.6907	NPC14622
Remote Similarity	0.6907	NPC70290
Remote Similarity	0.6907	NPC215098
Remote Similarity	0.6907	NPC73020
Remote Similarity	0.6907	NPC124302
Remote Similarity	0.6907	NPC46744
Remote Similarity	0.6906	NPC144557
Remote Similarity	0.6906	NPC261184

Drug Structure

NPD7315 OpenBabel08211711362D 39 42 0 0 1 0 0 0 0 0999 V2000 -5.1962 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 -2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7545 -1.7346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7716 -3.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1162 -1.7958 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 -7.7916 -3.2943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1362 -1.5968 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 -5.3526 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2085 -0.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 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 -4.3301 1.5000 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 -9.4339 -2.7440 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -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 1 0 0 0 0 0 0 0 0 0 -7.4739 -2.3461 0.0000 C 0 0 3 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 -10.4139 -2.9429 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 -6.1762 -1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4939 -2.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7316 -3.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0762 -2.1937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8385 -0.4497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0562 -2.3926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8185 -0.6486 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 20 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 9 12 1 0 0 0 0 9 20 2 0 0 0 0 10 24 1 0 0 0 0 11 24 1 0 0 0 0 12 25 2 0 0 0 0 13 29 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 25 1 0 0 0 0 18 29 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 21 26 1 0 0 0 0 23 18 1 1 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 25 37 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 3 0 0 0 28 34 1 0 0 0 0 32 38 1 0 0 0 0 34 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001145
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5362417
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.29
ALogP	-1.7633
MLogP	3.77
XLogP	5.112
HDA	7
HBD	2
Rotatable Bonds	16
TPSA	114.65
RO5 Violation	2