NPASS drugs

Drug Information

Drug ID:	NPD7045
Drug Name:
Molecular Formula:	C28H32N2O
Canonical SMILES:	COc1ccccc1CN[C@H]1C2CCN([C@H]1C(c1ccccc1)c1ccccc1)CC2
Standard InCHI:	InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
Standard InCHIKey:	FLNYLINBEZROPL-NSOVKSMOSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7045

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	225
0.1-0.2	1170
0.2-0.3	6059
0.3-0.4	6455
0.4-0.5	7387
0.5-0.6	8413
0.6-0.7	921
0.7-0.8	257
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	0.8105	NPC80129
Intermediate Similarity	0.8105	NPC187022
Intermediate Similarity	0.8025	NPC475393
Intermediate Similarity	0.7947	NPC7467
Intermediate Similarity	0.7935	NPC29647
Intermediate Similarity	0.7885	NPC79328
Intermediate Similarity	0.7881	NPC106295
Intermediate Similarity	0.7881	NPC476144
Intermediate Similarity	0.7881	NPC16107
Intermediate Similarity	0.7881	NPC210437
Intermediate Similarity	0.7881	NPC51957
Intermediate Similarity	0.7881	NPC144863
Intermediate Similarity	0.7834	NPC7393
Intermediate Similarity	0.7818	NPC243454
Intermediate Similarity	0.7818	NPC475479
Intermediate Similarity	0.7778	NPC92541
Intermediate Similarity	0.7771	NPC239584
Intermediate Similarity	0.775	NPC284183
Intermediate Similarity	0.775	NPC4138
Intermediate Similarity	0.775	NPC121275
Intermediate Similarity	0.7718	NPC470925
Intermediate Similarity	0.7714	NPC217277
Intermediate Similarity	0.7707	NPC126519
Intermediate Similarity	0.7707	NPC203784
Intermediate Similarity	0.7707	NPC247639
Intermediate Similarity	0.7707	NPC170503
Intermediate Similarity	0.7707	NPC25084
Intermediate Similarity	0.7692	NPC477564
Intermediate Similarity	0.7692	NPC2295
Intermediate Similarity	0.7665	NPC230276
Intermediate Similarity	0.7643	NPC123323
Intermediate Similarity	0.764	NPC209377
Intermediate Similarity	0.7622	NPC108434
Intermediate Similarity	0.7622	NPC475215
Intermediate Similarity	0.7616	NPC128019
Intermediate Similarity	0.7616	NPC476567
Intermediate Similarity	0.7616	NPC136860
Intermediate Similarity	0.7605	NPC119068
Intermediate Similarity	0.7605	NPC40496
Intermediate Similarity	0.7603	NPC325568
Intermediate Similarity	0.7595	NPC146288
Intermediate Similarity	0.7593	NPC56887
Intermediate Similarity	0.7593	NPC193853
Intermediate Similarity	0.7593	NPC195392
Intermediate Similarity	0.7593	NPC223077
Intermediate Similarity	0.7561	NPC109925
Intermediate Similarity	0.756	NPC257269
Intermediate Similarity	0.7548	NPC60538
Intermediate Similarity	0.7548	NPC207824
Intermediate Similarity	0.7533	NPC314682
Intermediate Similarity	0.7532	NPC276588
Intermediate Similarity	0.7532	NPC207757
Intermediate Similarity	0.7532	NPC476151
Intermediate Similarity	0.7532	NPC110416
Intermediate Similarity	0.7532	NPC2413
Intermediate Similarity	0.7532	NPC189266
Intermediate Similarity	0.7532	NPC278799
Intermediate Similarity	0.7532	NPC138487
Intermediate Similarity	0.7532	NPC193949
Intermediate Similarity	0.7532	NPC172765
Intermediate Similarity	0.7532	NPC127674
Intermediate Similarity	0.7532	NPC5238
Intermediate Similarity	0.7532	NPC249797
Intermediate Similarity	0.7532	NPC253883
Intermediate Similarity	0.7532	NPC90844
Intermediate Similarity	0.7532	NPC469817
Intermediate Similarity	0.7532	NPC41178
Intermediate Similarity	0.7532	NPC204828
Intermediate Similarity	0.7532	NPC39701
Intermediate Similarity	0.7532	NPC216459
Intermediate Similarity	0.7532	NPC184026
Intermediate Similarity	0.7532	NPC95075
Intermediate Similarity	0.7532	NPC295691
Intermediate Similarity	0.7532	NPC54379
Intermediate Similarity	0.7515	NPC227060
Intermediate Similarity	0.7515	NPC317439
Intermediate Similarity	0.7515	NPC198498
Intermediate Similarity	0.7515	NPC276890
Intermediate Similarity	0.7515	NPC63646
Intermediate Similarity	0.7515	NPC115284
Intermediate Similarity	0.7515	NPC10908
Intermediate Similarity	0.7515	NPC76682
Intermediate Similarity	0.7515	NPC317145
Intermediate Similarity	0.75	NPC48490
Intermediate Similarity	0.75	NPC274661
Intermediate Similarity	0.75	NPC11296
Intermediate Similarity	0.75	NPC175890
Intermediate Similarity	0.75	NPC281581
Intermediate Similarity	0.75	NPC82457
Intermediate Similarity	0.7483	NPC474915
Intermediate Similarity	0.7483	NPC328750
Intermediate Similarity	0.7483	NPC188163
Intermediate Similarity	0.7483	NPC213206
Intermediate Similarity	0.747	NPC251580
Intermediate Similarity	0.747	NPC12424
Intermediate Similarity	0.747	NPC41376
Intermediate Similarity	0.747	NPC129518
Intermediate Similarity	0.7457	NPC191132
Intermediate Similarity	0.7457	NPC60295
Intermediate Similarity	0.7452	NPC277669
Intermediate Similarity	0.7452	NPC326316
Intermediate Similarity	0.7452	NPC76213
Intermediate Similarity	0.7452	NPC81733
Intermediate Similarity	0.7436	NPC103379
Intermediate Similarity	0.7436	NPC219162
Intermediate Similarity	0.7436	NPC477565
Intermediate Similarity	0.7429	NPC321133
Intermediate Similarity	0.74	NPC253429
Intermediate Similarity	0.7391	NPC221864
Intermediate Similarity	0.7391	NPC216816
Intermediate Similarity	0.7381	NPC293093
Intermediate Similarity	0.7378	NPC304659
Intermediate Similarity	0.7378	NPC476573
Intermediate Similarity	0.7378	NPC268503
Intermediate Similarity	0.7378	NPC256012
Intermediate Similarity	0.7378	NPC42549
Intermediate Similarity	0.7378	NPC250846
Intermediate Similarity	0.7378	NPC317272
Intermediate Similarity	0.7378	NPC240841
Intermediate Similarity	0.7378	NPC35627
Intermediate Similarity	0.7378	NPC81247
Intermediate Similarity	0.7378	NPC86144
Intermediate Similarity	0.7375	NPC234392
Intermediate Similarity	0.7375	NPC31311
Intermediate Similarity	0.7371	NPC256124
Intermediate Similarity	0.7368	NPC186469
Intermediate Similarity	0.7346	NPC230956
Intermediate Similarity	0.7346	NPC119649
Intermediate Similarity	0.7346	NPC205255
Intermediate Similarity	0.7346	NPC271388
Intermediate Similarity	0.7346	NPC235143
Intermediate Similarity	0.7343	NPC328267
Intermediate Similarity	0.7313	NPC97811
Intermediate Similarity	0.7312	NPC244112
Intermediate Similarity	0.7301	NPC79402
Intermediate Similarity	0.7301	NPC80759
Intermediate Similarity	0.7296	NPC26601
Intermediate Similarity	0.729	NPC185838
Intermediate Similarity	0.7278	NPC97221
Intermediate Similarity	0.7278	NPC151895
Intermediate Similarity	0.7278	NPC192768
Intermediate Similarity	0.7278	NPC220858
Intermediate Similarity	0.7278	NPC88249
Intermediate Similarity	0.7261	NPC130941
Intermediate Similarity	0.7256	NPC189470
Intermediate Similarity	0.7255	NPC323204
Intermediate Similarity	0.7248	NPC160692
Intermediate Similarity	0.7229	NPC204947
Intermediate Similarity	0.7222	NPC476572
Intermediate Similarity	0.7212	NPC276944
Intermediate Similarity	0.7212	NPC169743
Intermediate Similarity	0.7212	NPC238530
Intermediate Similarity	0.7212	NPC232514
Intermediate Similarity	0.7211	NPC471321
Intermediate Similarity	0.7211	NPC471306
Intermediate Similarity	0.7209	NPC229373
Intermediate Similarity	0.7209	NPC104196
Intermediate Similarity	0.7209	NPC239824
Intermediate Similarity	0.7209	NPC279228
Intermediate Similarity	0.7209	NPC258657
Intermediate Similarity	0.7209	NPC217748
Intermediate Similarity	0.7209	NPC290582
Intermediate Similarity	0.7209	NPC7715
Intermediate Similarity	0.7209	NPC15414
Intermediate Similarity	0.7209	NPC271013
Intermediate Similarity	0.7209	NPC223690
Intermediate Similarity	0.7209	NPC49075
Intermediate Similarity	0.7209	NPC251735
Intermediate Similarity	0.7209	NPC222661
Intermediate Similarity	0.7209	NPC285931
Intermediate Similarity	0.7209	NPC290005
Intermediate Similarity	0.7209	NPC8836
Intermediate Similarity	0.7209	NPC42663
Intermediate Similarity	0.7209	NPC182052
Intermediate Similarity	0.7209	NPC185639
Intermediate Similarity	0.7209	NPC311973
Intermediate Similarity	0.7209	NPC73492
Intermediate Similarity	0.7209	NPC90998
Intermediate Similarity	0.7209	NPC54654
Intermediate Similarity	0.7209	NPC299990
Intermediate Similarity	0.7209	NPC181796
Intermediate Similarity	0.7209	NPC328155
Intermediate Similarity	0.7205	NPC99659
Intermediate Similarity	0.7205	NPC325871
Intermediate Similarity	0.7205	NPC76079
Intermediate Similarity	0.7197	NPC191376
Intermediate Similarity	0.7197	NPC179825
Intermediate Similarity	0.7197	NPC321505
Intermediate Similarity	0.7188	NPC210148
Intermediate Similarity	0.7188	NPC233029
Intermediate Similarity	0.7181	NPC118419
Intermediate Similarity	0.7174	NPC26524
Intermediate Similarity	0.7171	NPC231163
Intermediate Similarity	0.7171	NPC318591
Intermediate Similarity	0.7169	NPC13916
Intermediate Similarity	0.7169	NPC264850
Intermediate Similarity	0.7168	NPC167116
Intermediate Similarity	0.7168	NPC254441
Intermediate Similarity	0.7168	NPC274716
Intermediate Similarity	0.716	NPC192135

Drug Structure

NPD7045 OpenBabel08211711352D 32 36 0 0 1 0 0 0 0 0999 V2000 -0.5000 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 2.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -2.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 2.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 2.8687 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 -1.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 2.0027 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0938 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 1.1367 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 -0.4063 -0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 1.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 -0.5954 0.0000 C 0 0 3 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 -0.5954 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0938 0.2706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5938 1.1367 0.0000 N 0 0 3 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 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 22 2 0 0 0 0 13 22 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 30 1 0 0 0 0 19 30 1 0 0 0 0 20 24 1 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 6 0 0 0 28 30 1 6 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003722
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104943
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.25
ALogP	-1.538
MLogP	4.21
XLogP	9.213
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	24.5
RO5 Violation	1