NPASS drugs

Drug Information

Drug ID:	NPD7905
Drug Name:	anipamil
Molecular Formula:	C34H52N2O2
Canonical SMILES:	CCCCCCCCCCCCC(c1cccc(c1)OC)(CCCN(CCc1cccc(c1)OC)C)C#N
Standard InCHI:	InChI=1S/C34H52N2O2/c1-5-6-7-8-9-10-11-12-13-14-23-34(29-35,31-19-16-21-33(28-31)38-4)24-17-25-36(2)26-22-30-18-15-20-32(27-30)37-3/h15-16,18-21,27-28H,5-14,17,22-26H2,1-4H3
Standard InCHIKey:	PHFDAOXXIZOUIX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7905

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	159
0.1-0.2	1108
0.2-0.3	3425
0.3-0.4	9171
0.4-0.5	4245
0.5-0.6	9719
0.6-0.7	2806
0.7-0.8	251
0.8-0.85	2
0.85-0.9	1
0.9-0.95	3
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
High Similarity	0.9147	NPC167944
High Similarity	0.9147	NPC231884
High Similarity	0.9147	NPC42793
High Similarity	0.8731	NPC323204
Intermediate Similarity	0.8189	NPC321133
Intermediate Similarity	0.8106	NPC172403
Intermediate Similarity	0.7956	NPC11147
Intermediate Similarity	0.7941	NPC325568
Intermediate Similarity	0.7868	NPC118419
Intermediate Similarity	0.7863	NPC471315
Intermediate Similarity	0.7863	NPC471314
Intermediate Similarity	0.7857	NPC314682
Intermediate Similarity	0.7801	NPC188163
Intermediate Similarity	0.7801	NPC213206
Intermediate Similarity	0.7801	NPC328750
Intermediate Similarity	0.7801	NPC474915
Intermediate Similarity	0.7727	NPC298486
Intermediate Similarity	0.7721	NPC160193
Intermediate Similarity	0.7676	NPC470925
Intermediate Similarity	0.7647	NPC470161
Intermediate Similarity	0.7634	NPC289330
Intermediate Similarity	0.7634	NPC53596
Intermediate Similarity	0.7634	NPC17388
Intermediate Similarity	0.7634	NPC471308
Intermediate Similarity	0.7634	NPC160120
Intermediate Similarity	0.763	NPC301713
Intermediate Similarity	0.7619	NPC21890
Intermediate Similarity	0.7589	NPC193528
Intermediate Similarity	0.7586	NPC185838
Intermediate Similarity	0.7569	NPC128019
Intermediate Similarity	0.7569	NPC136860
Intermediate Similarity	0.7569	NPC476567
Intermediate Similarity	0.7557	NPC43275
Intermediate Similarity	0.75	NPC218323
Intermediate Similarity	0.7483	NPC476144
Intermediate Similarity	0.7483	NPC16107
Intermediate Similarity	0.7483	NPC321505
Intermediate Similarity	0.7483	NPC191376
Intermediate Similarity	0.7483	NPC476151
Intermediate Similarity	0.7483	NPC51957
Intermediate Similarity	0.7483	NPC210437
Intermediate Similarity	0.7483	NPC179825
Intermediate Similarity	0.7483	NPC106295
Intermediate Similarity	0.7466	NPC145304
Intermediate Similarity	0.7459	NPC300166
Intermediate Similarity	0.7434	NPC25084
Intermediate Similarity	0.7434	NPC247639
Intermediate Similarity	0.7432	NPC428
Intermediate Similarity	0.7432	NPC7467
Intermediate Similarity	0.7432	NPC246587
Intermediate Similarity	0.7432	NPC476571
Intermediate Similarity	0.7432	NPC135538
Intermediate Similarity	0.7432	NPC24233
Intermediate Similarity	0.7432	NPC475959
Intermediate Similarity	0.7432	NPC147390
Intermediate Similarity	0.741	NPC476570
Intermediate Similarity	0.7407	NPC217277
Intermediate Similarity	0.7405	NPC120075
Intermediate Similarity	0.7402	NPC475852
Intermediate Similarity	0.7402	NPC2682
Intermediate Similarity	0.7391	NPC471306
Intermediate Similarity	0.7391	NPC471321
Intermediate Similarity	0.7383	NPC477565
Intermediate Similarity	0.7383	NPC92541
Intermediate Similarity	0.7383	NPC103379
Intermediate Similarity	0.7383	NPC219162
Intermediate Similarity	0.7381	NPC75440
Intermediate Similarity	0.7368	NPC263835
Intermediate Similarity	0.7364	NPC165106
Intermediate Similarity	0.7357	NPC214869
Intermediate Similarity	0.7347	NPC130926
Intermediate Similarity	0.7339	NPC241224
Intermediate Similarity	0.7328	NPC9341
Intermediate Similarity	0.7328	NPC81067
Intermediate Similarity	0.7319	NPC251571
Intermediate Similarity	0.7305	NPC160692
Intermediate Similarity	0.7302	NPC186469
Intermediate Similarity	0.7297	NPC473934
Intermediate Similarity	0.7292	NPC210086
Intermediate Similarity	0.7286	NPC114102
Intermediate Similarity	0.7285	NPC81733
Intermediate Similarity	0.7285	NPC326316
Intermediate Similarity	0.7285	NPC85747
Intermediate Similarity	0.7285	NPC8337
Intermediate Similarity	0.728	NPC42383
Intermediate Similarity	0.7279	NPC211218
Intermediate Similarity	0.7279	NPC255253
Intermediate Similarity	0.7279	NPC328267
Intermediate Similarity	0.7273	NPC131204
Intermediate Similarity	0.7273	NPC301050
Intermediate Similarity	0.7273	NPC7018
Intermediate Similarity	0.7267	NPC211296
Intermediate Similarity	0.7267	NPC207824
Intermediate Similarity	0.7267	NPC60538
Intermediate Similarity	0.7266	NPC283079
Intermediate Similarity	0.7266	NPC155838
Intermediate Similarity	0.7266	NPC303521
Intermediate Similarity	0.7259	NPC211992
Intermediate Similarity	0.7258	NPC24327
Intermediate Similarity	0.7258	NPC12870
Intermediate Similarity	0.7255	NPC123323
Intermediate Similarity	0.7255	NPC80129
Intermediate Similarity	0.7255	NPC187022
Intermediate Similarity	0.7252	NPC473264
Intermediate Similarity	0.7252	NPC475815
Intermediate Similarity	0.7252	NPC47194
Intermediate Similarity	0.7252	NPC283169
Intermediate Similarity	0.7248	NPC95075
Intermediate Similarity	0.7248	NPC253883
Intermediate Similarity	0.7248	NPC90844
Intermediate Similarity	0.7248	NPC144863
Intermediate Similarity	0.7244	NPC201959
Intermediate Similarity	0.7244	NPC97811
Intermediate Similarity	0.7234	NPC474200
Intermediate Similarity	0.7226	NPC95733
Intermediate Similarity	0.7226	NPC62101
Intermediate Similarity	0.7222	NPC253429
Intermediate Similarity	0.7222	NPC113457
Intermediate Similarity	0.7219	NPC88249
Intermediate Similarity	0.7219	NPC97221
Intermediate Similarity	0.7219	NPC192768
Intermediate Similarity	0.7219	NPC151895
Intermediate Similarity	0.7219	NPC220858
Intermediate Similarity	0.7214	NPC195749
Intermediate Similarity	0.7214	NPC52029
Intermediate Similarity	0.7214	NPC262641
Intermediate Similarity	0.7214	NPC35961
Intermediate Similarity	0.7209	NPC275627
Intermediate Similarity	0.7208	NPC323443
Intermediate Similarity	0.7208	NPC180756
Intermediate Similarity	0.7203	NPC475828
Intermediate Similarity	0.72	NPC130941
Intermediate Similarity	0.7197	NPC33900
Intermediate Similarity	0.7197	NPC312105
Intermediate Similarity	0.7197	NPC475393
Intermediate Similarity	0.7194	NPC153990
Intermediate Similarity	0.7185	NPC316896
Intermediate Similarity	0.7183	NPC266425
Intermediate Similarity	0.7174	NPC29477
Intermediate Similarity	0.7171	NPC76213
Intermediate Similarity	0.7171	NPC277669
Intermediate Similarity	0.7171	NPC476568
Intermediate Similarity	0.7165	NPC35543
Intermediate Similarity	0.7161	NPC129603
Intermediate Similarity	0.7153	NPC470249
Intermediate Similarity	0.7143	NPC216459
Intermediate Similarity	0.7143	NPC41178
Intermediate Similarity	0.7143	NPC207757
Intermediate Similarity	0.7143	NPC127674
Intermediate Similarity	0.7143	NPC138487
Intermediate Similarity	0.7143	NPC193949
Intermediate Similarity	0.7143	NPC295691
Intermediate Similarity	0.7143	NPC5238
Intermediate Similarity	0.7143	NPC127894
Intermediate Similarity	0.7143	NPC204828
Intermediate Similarity	0.7143	NPC249797
Intermediate Similarity	0.7143	NPC15860
Intermediate Similarity	0.7143	NPC54379
Intermediate Similarity	0.7143	NPC172765
Intermediate Similarity	0.7143	NPC219070
Intermediate Similarity	0.7143	NPC278799
Intermediate Similarity	0.7143	NPC470759
Intermediate Similarity	0.7143	NPC2413
Intermediate Similarity	0.7143	NPC276588
Intermediate Similarity	0.7143	NPC184026
Intermediate Similarity	0.7143	NPC39701
Intermediate Similarity	0.7143	NPC469817
Intermediate Similarity	0.7143	NPC189266
Intermediate Similarity	0.7143	NPC110416
Intermediate Similarity	0.7143	NPC78733
Intermediate Similarity	0.7132	NPC475839
Intermediate Similarity	0.7124	NPC233029
Intermediate Similarity	0.7124	NPC210148
Intermediate Similarity	0.7123	NPC189724
Intermediate Similarity	0.7123	NPC212850
Intermediate Similarity	0.7123	NPC83289
Intermediate Similarity	0.7121	NPC53906
Intermediate Similarity	0.7121	NPC303370
Intermediate Similarity	0.7115	NPC216816
Intermediate Similarity	0.7114	NPC5462
Intermediate Similarity	0.7109	NPC245115
Intermediate Similarity	0.7107	NPC268503
Intermediate Similarity	0.7107	NPC42549
Intermediate Similarity	0.7107	NPC256012
Intermediate Similarity	0.7107	NPC317272
Intermediate Similarity	0.7107	NPC250846
Intermediate Similarity	0.7107	NPC471581
Intermediate Similarity	0.7107	NPC240841
Intermediate Similarity	0.7105	NPC13397
Intermediate Similarity	0.7105	NPC274026
Intermediate Similarity	0.7103	NPC231163
Intermediate Similarity	0.7103	NPC318591
Intermediate Similarity	0.7103	NPC471316
Intermediate Similarity	0.7099	NPC26524
Intermediate Similarity	0.7099	NPC141003
Intermediate Similarity	0.7099	NPC35344
Intermediate Similarity	0.7097	NPC146288
Intermediate Similarity	0.7097	NPC147091
Intermediate Similarity	0.7092	NPC259665
Intermediate Similarity	0.7092	NPC126859

Drug Structure

NPD7905 OpenBabel08211712032D 38 39 0 0 1 0 0 0 0 0999 V2000 -8.1340 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 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 -7.6340 -6.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6340 -6.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1340 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 -5.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 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 1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 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 7.7942 -2.5000 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 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -2.5000 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 2.5981 -3.5000 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 6.0622 -2.5000 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 1.8660 -2.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 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 0.8660 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 36 1 0 0 0 0 3 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 2 0 0 0 0 21 33 2 0 0 0 0 22 26 1 0 0 0 0 22 30 1 0 0 0 0 23 34 1 0 0 0 0 24 34 1 0 0 0 0 25 36 1 0 0 0 0 26 36 1 0 0 0 0 27 30 2 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 35 3 0 0 0 0 31 34 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007691
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.40
ALogP	-3.0363
MLogP	4.76
XLogP	11.202
HDA	2
HBD	0
Rotatable Bonds	25
TPSA	45.49
RO5 Violation	2