NPASS drugs

Drug Information

Drug ID:	NPD7298
Drug Name:
Molecular Formula:	C29H40N2O4
Canonical SMILES:	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC
Standard InCHI:	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
Standard InCHIKey:	AUVVAXYIELKVAI-CKBKHPSWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7298

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	244
0.1-0.2	1202
0.2-0.3	5280
0.3-0.4	7528
0.4-0.5	5645
0.5-0.6	8666
0.6-0.7	1752
0.7-0.8	386
0.8-0.85	102
0.85-0.9	74
0.9-0.95	6
0.95-1	5

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	1.0	NPC187022
High Similarity	1.0	NPC80129
High Similarity	0.9539	NPC4138
High Similarity	0.9539	NPC121275
High Similarity	0.9539	NPC284183
High Similarity	0.9295	NPC109925
High Similarity	0.9241	NPC128019
High Similarity	0.9241	NPC476567
High Similarity	0.9241	NPC136860
High Similarity	0.9221	NPC475393
High Similarity	0.906	NPC7467
High Similarity	0.8993	NPC210437
High Similarity	0.8993	NPC106295
High Similarity	0.8993	NPC476144
High Similarity	0.8993	NPC51957
High Similarity	0.8993	NPC16107
High Similarity	0.8973	NPC213206
High Similarity	0.8973	NPC328750
High Similarity	0.8973	NPC188163
High Similarity	0.8973	NPC474915
High Similarity	0.8904	NPC314682
High Similarity	0.8903	NPC216816
High Similarity	0.8897	NPC253429
High Similarity	0.8896	NPC247639
High Similarity	0.8896	NPC25084
High Similarity	0.8874	NPC60538
High Similarity	0.8874	NPC207824
High Similarity	0.8816	NPC97221
High Similarity	0.8816	NPC220858
High Similarity	0.8816	NPC151895
High Similarity	0.8816	NPC88249
High Similarity	0.8816	NPC192768
High Similarity	0.8758	NPC108434
High Similarity	0.8758	NPC76213
High Similarity	0.8758	NPC475215
High Similarity	0.8758	NPC277669
High Similarity	0.8701	NPC210148
High Similarity	0.8701	NPC233029
High Similarity	0.8667	NPC239584
High Similarity	0.8654	NPC126519
High Similarity	0.8654	NPC203784
High Similarity	0.8654	NPC170503
High Similarity	0.8654	NPC146288
High Similarity	0.8627	NPC92541
High Similarity	0.8621	NPC160692
High Similarity	0.8609	NPC185838
High Similarity	0.8606	NPC475479
High Similarity	0.8606	NPC243454
High Similarity	0.859	NPC469817
High Similarity	0.859	NPC54379
High Similarity	0.859	NPC276588
High Similarity	0.859	NPC41178
High Similarity	0.859	NPC5238
High Similarity	0.859	NPC207757
High Similarity	0.859	NPC172765
High Similarity	0.859	NPC110416
High Similarity	0.859	NPC216459
High Similarity	0.859	NPC184026
High Similarity	0.859	NPC138487
High Similarity	0.859	NPC204828
High Similarity	0.859	NPC278799
High Similarity	0.859	NPC189266
High Similarity	0.859	NPC2413
High Similarity	0.859	NPC193949
High Similarity	0.859	NPC249797
High Similarity	0.859	NPC39701
High Similarity	0.859	NPC295691
High Similarity	0.859	NPC127674
High Similarity	0.8562	NPC24233
High Similarity	0.8562	NPC135538
High Similarity	0.8562	NPC428
High Similarity	0.8562	NPC147390
High Similarity	0.8562	NPC476571
High Similarity	0.8562	NPC475959
High Similarity	0.8562	NPC246587
High Similarity	0.8526	NPC477564
High Similarity	0.8526	NPC2295
High Similarity	0.8519	NPC66573
High Similarity	0.8516	NPC476568
High Similarity	0.8509	NPC317272
High Similarity	0.8509	NPC256012
High Similarity	0.8509	NPC250846
High Similarity	0.8509	NPC268503
High Similarity	0.8509	NPC240841
High Similarity	0.8509	NPC42549
Intermediate Similarity	0.8497	NPC144863
Intermediate Similarity	0.8497	NPC179825
Intermediate Similarity	0.8497	NPC191376
Intermediate Similarity	0.8497	NPC321505
Intermediate Similarity	0.8428	NPC111485
Intermediate Similarity	0.8421	NPC294249
Intermediate Similarity	0.8418	NPC234392
Intermediate Similarity	0.8418	NPC31311
Intermediate Similarity	0.8414	NPC160193
Intermediate Similarity	0.8397	NPC326316
Intermediate Similarity	0.8397	NPC81733
Intermediate Similarity	0.8397	NPC476579
Intermediate Similarity	0.8377	NPC476151
Intermediate Similarity	0.8364	NPC129518
Intermediate Similarity	0.8364	NPC251580
Intermediate Similarity	0.8364	NPC41376
Intermediate Similarity	0.8364	NPC12424
Intermediate Similarity	0.8354	NPC99659
Intermediate Similarity	0.8354	NPC325871
Intermediate Similarity	0.8344	NPC204947
Intermediate Similarity	0.8323	NPC130941
Intermediate Similarity	0.8314	NPC191132
Intermediate Similarity	0.8314	NPC60295
Intermediate Similarity	0.8313	NPC477080
Intermediate Similarity	0.8303	NPC317439
Intermediate Similarity	0.8303	NPC317145
Intermediate Similarity	0.8303	NPC227060
Intermediate Similarity	0.8303	NPC115284
Intermediate Similarity	0.8303	NPC198498
Intermediate Similarity	0.8303	NPC10908
Intermediate Similarity	0.8303	NPC276890
Intermediate Similarity	0.8303	NPC76682
Intermediate Similarity	0.8303	NPC63646
Intermediate Similarity	0.8282	NPC304659
Intermediate Similarity	0.8282	NPC86144
Intermediate Similarity	0.8282	NPC476573
Intermediate Similarity	0.8282	NPC81247
Intermediate Similarity	0.8282	NPC35627
Intermediate Similarity	0.8269	NPC103379
Intermediate Similarity	0.8269	NPC219162
Intermediate Similarity	0.8269	NPC477565
Intermediate Similarity	0.8256	NPC11296
Intermediate Similarity	0.8256	NPC175890
Intermediate Similarity	0.8256	NPC48490
Intermediate Similarity	0.8256	NPC82457
Intermediate Similarity	0.8256	NPC274661
Intermediate Similarity	0.8256	NPC281581
Intermediate Similarity	0.825	NPC476572
Intermediate Similarity	0.8247	NPC130926
Intermediate Similarity	0.8242	NPC477562
Intermediate Similarity	0.8242	NPC69712
Intermediate Similarity	0.8242	NPC26240
Intermediate Similarity	0.8242	NPC6152
Intermediate Similarity	0.8228	NPC37272
Intermediate Similarity	0.8224	NPC323204
Intermediate Similarity	0.8221	NPC232514
Intermediate Similarity	0.8221	NPC276944
Intermediate Similarity	0.8221	NPC238530
Intermediate Similarity	0.8221	NPC24465
Intermediate Similarity	0.8218	NPC256124
Intermediate Similarity	0.8171	NPC13916
Intermediate Similarity	0.8171	NPC264850
Intermediate Similarity	0.816	NPC189470
Intermediate Similarity	0.8155	NPC293093
Intermediate Similarity	0.8151	NPC172403
Intermediate Similarity	0.8144	NPC477020
Intermediate Similarity	0.8144	NPC66341
Intermediate Similarity	0.8144	NPC192135
Intermediate Similarity	0.8141	NPC95075
Intermediate Similarity	0.8141	NPC90844
Intermediate Similarity	0.8141	NPC253883
Intermediate Similarity	0.8049	NPC324144
Intermediate Similarity	0.8039	NPC323123
Intermediate Similarity	0.8037	NPC27410
Intermediate Similarity	0.8037	NPC306902
Intermediate Similarity	0.8037	NPC266753
Intermediate Similarity	0.8037	NPC166014
Intermediate Similarity	0.8037	NPC232924
Intermediate Similarity	0.8037	NPC477559
Intermediate Similarity	0.8037	NPC160298
Intermediate Similarity	0.8023	NPC274716
Intermediate Similarity	0.8023	NPC167116
Intermediate Similarity	0.8023	NPC254441
Intermediate Similarity	0.8013	NPC11147
Intermediate Similarity	0.8012	NPC286119
Intermediate Similarity	0.8012	NPC93593
Intermediate Similarity	0.8012	NPC244112
Intermediate Similarity	0.8	NPC136508
Intermediate Similarity	0.8	NPC212794
Intermediate Similarity	0.8	NPC39103
Intermediate Similarity	0.8	NPC13504
Intermediate Similarity	0.8	NPC96603
Intermediate Similarity	0.8	NPC169743
Intermediate Similarity	0.8	NPC16805
Intermediate Similarity	0.8	NPC477563
Intermediate Similarity	0.8	NPC167546
Intermediate Similarity	0.8	NPC2770
Intermediate Similarity	0.8	NPC306843
Intermediate Similarity	0.8	NPC196447
Intermediate Similarity	0.8	NPC253043
Intermediate Similarity	0.8	NPC78222
Intermediate Similarity	0.8	NPC302527
Intermediate Similarity	0.7987	NPC470925
Intermediate Similarity	0.7987	NPC274026
Intermediate Similarity	0.7975	NPC106786
Intermediate Similarity	0.7974	NPC211468
Intermediate Similarity	0.7974	NPC170170
Intermediate Similarity	0.7974	NPC219233
Intermediate Similarity	0.7965	NPC223690
Intermediate Similarity	0.7965	NPC285931
Intermediate Similarity	0.7965	NPC222661
Intermediate Similarity	0.7965	NPC7715
Intermediate Similarity	0.7965	NPC73492
Intermediate Similarity	0.7965	NPC290005
Intermediate Similarity	0.7965	NPC251735

Drug Structure

NPD7298 OpenBabel08211711362D 36 40 0 0 1 0 0 0 0 0999 V2000 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -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 8.6603 0.0000 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 4.3301 3.5000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 2.5981 1.5000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 1 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 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 1 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 6.9282 0.0000 0.0000 C 0 0 0 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 3.4641 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 19 2 0 0 0 0 13 26 1 0 0 0 0 14 20 2 0 0 0 0 14 27 1 0 0 0 0 15 22 2 0 0 0 0 15 28 1 0 0 0 0 16 23 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 6 1 6 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 11 1 1 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 11 1 6 0 0 0 24 30 1 0 0 0 0 25 31 1 1 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012760
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	480.30
ALogP	-0.5069
MLogP	3.99
XLogP	4.161
HDA	2
HBD	1
Rotatable Bonds	12
TPSA	52.19
RO5 Violation	0