NPASS drugs

Drug Information

Drug ID:	NPD7633
Drug Name:	PD-0204318
Molecular Formula:	C31H47N3
Canonical SMILES:	CC(=CCN(c1ccc(cc1)CCC(C)(C)C)C1CCN(CC1)Cc1ccc(cc1)N(C)C)C
Standard InCHI:	InChI=1S/C31H47N3/c1-25(2)17-23-34(29-14-8-26(9-15-29)16-20-31(3,4)5)30-18-21-33(22-19-30)24-27-10-12-28(13-11-27)32(6)7/h8-15,17,30H,16,18-24H2,1-7H3
Standard InCHIKey:	DGAZXKNFOZWANF-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7633

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	437
0.1-0.2	2593
0.2-0.3	10393
0.3-0.4	11811
0.4-0.5	4030
0.5-0.6	1288
0.6-0.7	301
0.7-0.8	36
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
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	0.9307	NPC291610
Intermediate Similarity	0.7885	NPC470926
Intermediate Similarity	0.7833	NPC475915
Intermediate Similarity	0.7805	NPC252794
Intermediate Similarity	0.7797	NPC313449
Intermediate Similarity	0.7759	NPC187036
Intermediate Similarity	0.7731	NPC264580
Intermediate Similarity	0.7647	NPC192209
Intermediate Similarity	0.7632	NPC302790
Intermediate Similarity	0.7544	NPC434
Intermediate Similarity	0.7521	NPC226143
Intermediate Similarity	0.7479	NPC288232
Intermediate Similarity	0.7458	NPC296163
Intermediate Similarity	0.7453	NPC191444
Intermediate Similarity	0.7429	NPC30445
Intermediate Similarity	0.7411	NPC239854
Intermediate Similarity	0.7368	NPC474695
Intermediate Similarity	0.7358	NPC176858
Intermediate Similarity	0.7339	NPC329430
Intermediate Similarity	0.7323	NPC145754
Intermediate Similarity	0.7299	NPC469735
Intermediate Similarity	0.7246	NPC469740
Intermediate Similarity	0.7241	NPC79618
Intermediate Similarity	0.7239	NPC130251
Intermediate Similarity	0.7209	NPC473417
Intermediate Similarity	0.7188	NPC478079
Intermediate Similarity	0.7164	NPC251722
Intermediate Similarity	0.7164	NPC314102
Intermediate Similarity	0.7115	NPC104070
Intermediate Similarity	0.7099	NPC53044
Intermediate Similarity	0.7092	NPC206592
Intermediate Similarity	0.7059	NPC22082
Intermediate Similarity	0.7059	NPC186284
Intermediate Similarity	0.7054	NPC476950
Intermediate Similarity	0.705	NPC264589
Intermediate Similarity	0.7031	NPC122718
Intermediate Similarity	0.7015	NPC471123
Remote Similarity	0.6992	NPC313673
Remote Similarity	0.6984	NPC257490
Remote Similarity	0.6981	NPC229477
Remote Similarity	0.695	NPC109787
Remote Similarity	0.6947	NPC9856
Remote Similarity	0.6944	NPC111233
Remote Similarity	0.6934	NPC301760
Remote Similarity	0.6931	NPC271642
Remote Similarity	0.6923	NPC231986
Remote Similarity	0.6912	NPC469560
Remote Similarity	0.6906	NPC20144
Remote Similarity	0.6905	NPC161956
Remote Similarity	0.6905	NPC258531
Remote Similarity	0.6905	NPC112373
Remote Similarity	0.6891	NPC164802
Remote Similarity	0.6887	NPC169016
Remote Similarity	0.688	NPC81561
Remote Similarity	0.687	NPC474582
Remote Similarity	0.6866	NPC313352
Remote Similarity	0.6853	NPC33421
Remote Similarity	0.685	NPC215519
Remote Similarity	0.6835	NPC469537
Remote Similarity	0.6832	NPC98976
Remote Similarity	0.6825	NPC54102
Remote Similarity	0.6825	NPC177684
Remote Similarity	0.6825	NPC162689
Remote Similarity	0.6825	NPC291962
Remote Similarity	0.6812	NPC104483
Remote Similarity	0.68	NPC148140
Remote Similarity	0.6792	NPC134825
Remote Similarity	0.6792	NPC119677
Remote Similarity	0.6763	NPC2949
Remote Similarity	0.6752	NPC474430
Remote Similarity	0.6748	NPC57051
Remote Similarity	0.6739	NPC243162
Remote Similarity	0.6736	NPC66936
Remote Similarity	0.6736	NPC243756
Remote Similarity	0.6736	NPC154602
Remote Similarity	0.6727	NPC173991
Remote Similarity	0.6714	NPC63157
Remote Similarity	0.6714	NPC473868
Remote Similarity	0.6713	NPC21605
Remote Similarity	0.6711	NPC469741
Remote Similarity	0.6697	NPC262295
Remote Similarity	0.6696	NPC108800
Remote Similarity	0.6667	NPC268534
Remote Similarity	0.6667	NPC265605
Remote Similarity	0.6667	NPC476566
Remote Similarity	0.6667	NPC182570
Remote Similarity	0.6667	NPC48564
Remote Similarity	0.6643	NPC59084
Remote Similarity	0.6641	NPC476322
Remote Similarity	0.6641	NPC472244
Remote Similarity	0.6641	NPC470343
Remote Similarity	0.6641	NPC316582
Remote Similarity	0.6623	NPC475420
Remote Similarity	0.6621	NPC475763
Remote Similarity	0.6617	NPC150863
Remote Similarity	0.6614	NPC240136
Remote Similarity	0.6614	NPC471402
Remote Similarity	0.6614	NPC297486
Remote Similarity	0.6614	NPC228515
Remote Similarity	0.6606	NPC258046
Remote Similarity	0.6593	NPC282398
Remote Similarity	0.6593	NPC69914
Remote Similarity	0.6577	NPC276085
Remote Similarity	0.6571	NPC88097
Remote Similarity	0.6569	NPC300299
Remote Similarity	0.6567	NPC280807
Remote Similarity	0.6567	NPC472245
Remote Similarity	0.6567	NPC314431
Remote Similarity	0.6565	NPC290094
Remote Similarity	0.6562	NPC91958
Remote Similarity	0.6549	NPC311330
Remote Similarity	0.6547	NPC83214
Remote Similarity	0.6536	NPC63047
Remote Similarity	0.6536	NPC475248
Remote Similarity	0.6533	NPC225319
Remote Similarity	0.6528	NPC212799
Remote Similarity	0.6522	NPC198988
Remote Similarity	0.6522	NPC325599
Remote Similarity	0.6522	NPC267508
Remote Similarity	0.6519	NPC476131
Remote Similarity	0.6518	NPC78154
Remote Similarity	0.651	NPC222029
Remote Similarity	0.651	NPC61013
Remote Similarity	0.6507	NPC40070
Remote Similarity	0.6503	NPC116519
Remote Similarity	0.65	NPC473418
Remote Similarity	0.65	NPC169433
Remote Similarity	0.6491	NPC322040
Remote Similarity	0.649	NPC99632
Remote Similarity	0.649	NPC282339
Remote Similarity	0.6489	NPC329825
Remote Similarity	0.648	NPC314141
Remote Similarity	0.6476	NPC12857
Remote Similarity	0.6475	NPC325252
Remote Similarity	0.6474	NPC475097
Remote Similarity	0.6467	NPC193410
Remote Similarity	0.6467	NPC36495
Remote Similarity	0.6466	NPC146373
Remote Similarity	0.6466	NPC245244
Remote Similarity	0.6466	NPC166424
Remote Similarity	0.6463	NPC122106
Remote Similarity	0.6463	NPC285381
Remote Similarity	0.6462	NPC103292
Remote Similarity	0.6458	NPC469525
Remote Similarity	0.6454	NPC32002
Remote Similarity	0.6454	NPC315348
Remote Similarity	0.6454	NPC316811
Remote Similarity	0.6439	NPC46358
Remote Similarity	0.6438	NPC473329
Remote Similarity	0.6424	NPC248117
Remote Similarity	0.6419	NPC478076
Remote Similarity	0.6418	NPC169625
Remote Similarity	0.6418	NPC202957
Remote Similarity	0.6417	NPC328877
Remote Similarity	0.6412	NPC39818
Remote Similarity	0.641	NPC473880
Remote Similarity	0.641	NPC473743
Remote Similarity	0.64	NPC113946
Remote Similarity	0.6385	NPC179605
Remote Similarity	0.6385	NPC279385
Remote Similarity	0.6381	NPC98269
Remote Similarity	0.6381	NPC325662
Remote Similarity	0.6377	NPC184437
Remote Similarity	0.6364	NPC167336
Remote Similarity	0.6358	NPC474880
Remote Similarity	0.6358	NPC221786
Remote Similarity	0.6358	NPC56765
Remote Similarity	0.6358	NPC6436
Remote Similarity	0.6358	NPC475990
Remote Similarity	0.6356	NPC75496
Remote Similarity	0.6333	NPC29285
Remote Similarity	0.6333	NPC469536
Remote Similarity	0.6327	NPC318086
Remote Similarity	0.6324	NPC89490
Remote Similarity	0.6316	NPC81229
Remote Similarity	0.6316	NPC255229
Remote Similarity	0.6316	NPC229173
Remote Similarity	0.6316	NPC192533
Remote Similarity	0.6312	NPC150259
Remote Similarity	0.6308	NPC143603
Remote Similarity	0.6304	NPC101165
Remote Similarity	0.6303	NPC326792
Remote Similarity	0.6299	NPC246904
Remote Similarity	0.6291	NPC104345
Remote Similarity	0.6291	NPC123241
Remote Similarity	0.6277	NPC329896
Remote Similarity	0.6277	NPC475090
Remote Similarity	0.6277	NPC475105
Remote Similarity	0.6275	NPC472120
Remote Similarity	0.6275	NPC472117
Remote Similarity	0.6275	NPC472101
Remote Similarity	0.6275	NPC194881
Remote Similarity	0.6269	NPC27740
Remote Similarity	0.6269	NPC79698
Remote Similarity	0.6268	NPC315051
Remote Similarity	0.6267	NPC476219
Remote Similarity	0.626	NPC20322
Remote Similarity	0.6259	NPC477974
Remote Similarity	0.6259	NPC162417
Remote Similarity	0.6259	NPC316104

Drug Structure

NPD7633 OpenBabel08211712022D 34 36 0 0 0 0 0 0 0 0999 V2000 -5.1962 0.0000 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 -0.3660 -4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -4.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -3.4641 -4.0000 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 2.5981 0.5000 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 3.4641 -0.0000 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 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 -1.7321 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 -1.7321 -6.0000 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 -0.0000 -1.0000 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 0.5000 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 -2.5981 -4.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 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 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 32 1 0 0 0 0 7 32 1 0 0 0 0 8 14 1 0 0 0 0 8 26 2 0 0 0 0 9 15 2 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 2 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 29 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 17 25 2 0 0 0 0 18 21 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010673
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	461.38
ALogP	2.9014
MLogP	4.54
XLogP	9.221
HDA	3
HBD	0
Rotatable Bonds	17
TPSA	9.72
RO5 Violation	1