NPASS drugs

Drug Information

Drug ID:	NPD5965
Drug Name:
Molecular Formula:	C24H29N3O2
Canonical SMILES:	OC(=NCCCCC1CCN(CC1)C(=O)c1ccccc1)/C=C/c1cccnc1
Standard InCHI:	InChI=1S/C24H29N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-12,15,19-20H,4-5,7,13-14,16-18H2,(H,26,28)/b12-11+
Standard InCHIKey:	KPBNHDGDUADAGP-VAWYXSNFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5965

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	262
0.1-0.2	2327
0.2-0.3	9594
0.3-0.4	12341
0.4-0.5	3602
0.5-0.6	1618
0.6-0.7	1014
0.7-0.8	131
0.8-0.85	1
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	0.8	NPC65408
Intermediate Similarity	0.7763	NPC114310
Intermediate Similarity	0.7692	NPC157583
Intermediate Similarity	0.7671	NPC476322
Intermediate Similarity	0.7667	NPC256893
Intermediate Similarity	0.7625	NPC472260
Intermediate Similarity	0.7616	NPC330326
Intermediate Similarity	0.759	NPC41717
Intermediate Similarity	0.759	NPC114637
Intermediate Similarity	0.7584	NPC471589
Intermediate Similarity	0.7574	NPC469529
Intermediate Similarity	0.7533	NPC476131
Intermediate Similarity	0.7532	NPC167400
Intermediate Similarity	0.7516	NPC70406
Intermediate Similarity	0.75	NPC322488
Intermediate Similarity	0.75	NPC80681
Intermediate Similarity	0.7485	NPC56233
Intermediate Similarity	0.7483	NPC69914
Intermediate Similarity	0.7442	NPC248462
Intermediate Similarity	0.744	NPC70949
Intermediate Similarity	0.7438	NPC105811
Intermediate Similarity	0.7431	NPC240136
Intermediate Similarity	0.7431	NPC471402
Intermediate Similarity	0.7431	NPC297486
Intermediate Similarity	0.7423	NPC263455
Intermediate Similarity	0.7423	NPC209362
Intermediate Similarity	0.7421	NPC467188
Intermediate Similarity	0.7415	NPC329825
Intermediate Similarity	0.7401	NPC255909
Intermediate Similarity	0.74	NPC471313
Intermediate Similarity	0.74	NPC471311
Intermediate Similarity	0.7399	NPC24864
Intermediate Similarity	0.7399	NPC471997
Intermediate Similarity	0.7399	NPC73994
Intermediate Similarity	0.7384	NPC237188
Intermediate Similarity	0.7379	NPC91958
Intermediate Similarity	0.7371	NPC207851
Intermediate Similarity	0.7365	NPC265100
Intermediate Similarity	0.7365	NPC290094
Intermediate Similarity	0.7365	NPC478182
Intermediate Similarity	0.7362	NPC312860
Intermediate Similarity	0.7362	NPC251391
Intermediate Similarity	0.7358	NPC230085
Intermediate Similarity	0.7358	NPC159630
Intermediate Similarity	0.7346	NPC313889
Intermediate Similarity	0.7333	NPC213914
Intermediate Similarity	0.7321	NPC471178
Intermediate Similarity	0.7305	NPC124542
Intermediate Similarity	0.7305	NPC471177
Intermediate Similarity	0.7305	NPC59779
Intermediate Similarity	0.7289	NPC293487
Intermediate Similarity	0.7283	NPC83774
Intermediate Similarity	0.7273	NPC477003
Intermediate Similarity	0.7268	NPC474916
Intermediate Similarity	0.726	NPC143603
Intermediate Similarity	0.7244	NPC29702
Intermediate Similarity	0.7237	NPC313823
Intermediate Similarity	0.7222	NPC477974
Intermediate Similarity	0.7219	NPC202957
Intermediate Similarity	0.7219	NPC169625
Intermediate Similarity	0.7204	NPC328596
Intermediate Similarity	0.7204	NPC328318
Intermediate Similarity	0.7202	NPC242116
Intermediate Similarity	0.72	NPC61011
Intermediate Similarity	0.72	NPC271792
Intermediate Similarity	0.719	NPC475090
Intermediate Similarity	0.719	NPC475105
Intermediate Similarity	0.719	NPC329896
Intermediate Similarity	0.7184	NPC64436
Intermediate Similarity	0.7183	NPC27802
Intermediate Similarity	0.7178	NPC123906
Intermediate Similarity	0.7176	NPC478183
Intermediate Similarity	0.7175	NPC228835
Intermediate Similarity	0.7171	NPC212125
Intermediate Similarity	0.716	NPC302159
Intermediate Similarity	0.7152	NPC146373
Intermediate Similarity	0.7152	NPC245244
Intermediate Similarity	0.7152	NPC107287
Intermediate Similarity	0.7152	NPC166424
Intermediate Similarity	0.7143	NPC164340
Intermediate Similarity	0.7143	NPC11126
Intermediate Similarity	0.7128	NPC327592
Intermediate Similarity	0.7127	NPC476460
Intermediate Similarity	0.7127	NPC473763
Intermediate Similarity	0.7127	NPC117244
Intermediate Similarity	0.7124	NPC89490
Intermediate Similarity	0.7119	NPC470205
Intermediate Similarity	0.7117	NPC112741
Intermediate Similarity	0.7114	NPC48564
Intermediate Similarity	0.7114	NPC265605
Intermediate Similarity	0.7114	NPC182570
Intermediate Similarity	0.7108	NPC229055
Intermediate Similarity	0.7101	NPC478185
Intermediate Similarity	0.7101	NPC194881
Intermediate Similarity	0.7097	NPC324611
Intermediate Similarity	0.7097	NPC471322
Intermediate Similarity	0.7095	NPC17273
Intermediate Similarity	0.7095	NPC141612
Intermediate Similarity	0.7095	NPC135601
Intermediate Similarity	0.7093	NPC116961
Intermediate Similarity	0.7093	NPC32534
Intermediate Similarity	0.7091	NPC470679
Intermediate Similarity	0.7091	NPC217021
Intermediate Similarity	0.709	NPC317373
Intermediate Similarity	0.7089	NPC251722
Intermediate Similarity	0.7089	NPC472288
Intermediate Similarity	0.7089	NPC314102
Intermediate Similarity	0.7088	NPC216550
Intermediate Similarity	0.7083	NPC113812
Intermediate Similarity	0.7079	NPC46895
Intermediate Similarity	0.7066	NPC74357
Intermediate Similarity	0.7063	NPC238499
Intermediate Similarity	0.7059	NPC300183
Intermediate Similarity	0.7059	NPC306397
Intermediate Similarity	0.7059	NPC478184
Intermediate Similarity	0.7059	NPC150863
Intermediate Similarity	0.7052	NPC273532
Intermediate Similarity	0.7039	NPC133003
Intermediate Similarity	0.7037	NPC471323
Intermediate Similarity	0.703	NPC473878
Intermediate Similarity	0.7029	NPC150048
Intermediate Similarity	0.7029	NPC203754
Intermediate Similarity	0.702	NPC46358
Intermediate Similarity	0.7017	NPC103119
Intermediate Similarity	0.7012	NPC100726
Intermediate Similarity	0.7011	NPC93390
Intermediate Similarity	0.7011	NPC477976
Intermediate Similarity	0.7011	NPC161861
Intermediate Similarity	0.7	NPC32002
Intermediate Similarity	0.7	NPC316811
Intermediate Similarity	0.7	NPC315348
Intermediate Similarity	0.7	NPC118084
Remote Similarity	0.6995	NPC56170
Remote Similarity	0.6989	NPC284775
Remote Similarity	0.6987	NPC101165
Remote Similarity	0.6984	NPC317701
Remote Similarity	0.6981	NPC471312
Remote Similarity	0.6977	NPC98187
Remote Similarity	0.6972	NPC76540
Remote Similarity	0.6971	NPC139763
Remote Similarity	0.6961	NPC17059
Remote Similarity	0.6959	NPC97367
Remote Similarity	0.6954	NPC249614
Remote Similarity	0.6952	NPC160127
Remote Similarity	0.6952	NPC123395
Remote Similarity	0.6952	NPC50997
Remote Similarity	0.6948	NPC165370
Remote Similarity	0.6944	NPC295158
Remote Similarity	0.6941	NPC322644
Remote Similarity	0.6935	NPC473814
Remote Similarity	0.6935	NPC78767
Remote Similarity	0.6932	NPC476419
Remote Similarity	0.6931	NPC57398
Remote Similarity	0.6928	NPC24678
Remote Similarity	0.6928	NPC105818
Remote Similarity	0.6927	NPC159125
Remote Similarity	0.6927	NPC327373
Remote Similarity	0.6927	NPC325093
Remote Similarity	0.6927	NPC322043
Remote Similarity	0.6923	NPC315320
Remote Similarity	0.6923	NPC282398
Remote Similarity	0.6923	NPC44354
Remote Similarity	0.6919	NPC146724
Remote Similarity	0.6919	NPC477975
Remote Similarity	0.6919	NPC202812
Remote Similarity	0.6919	NPC42372
Remote Similarity	0.6919	NPC233380
Remote Similarity	0.6915	NPC121327
Remote Similarity	0.691	NPC477042
Remote Similarity	0.6906	NPC94752
Remote Similarity	0.6903	NPC472245
Remote Similarity	0.6903	NPC280807
Remote Similarity	0.6898	NPC34837
Remote Similarity	0.6897	NPC91895
Remote Similarity	0.6893	NPC14325
Remote Similarity	0.6893	NPC28848
Remote Similarity	0.689	NPC159856
Remote Similarity	0.6889	NPC21429
Remote Similarity	0.6889	NPC467063
Remote Similarity	0.6889	NPC470003
Remote Similarity	0.6886	NPC470233
Remote Similarity	0.6882	NPC128244
Remote Similarity	0.6875	NPC469938
Remote Similarity	0.6872	NPC318299
Remote Similarity	0.6872	NPC191415
Remote Similarity	0.6868	NPC278434
Remote Similarity	0.6865	NPC473821
Remote Similarity	0.6863	NPC27740
Remote Similarity	0.686	NPC21174
Remote Similarity	0.686	NPC271797
Remote Similarity	0.6859	NPC289086
Remote Similarity	0.6854	NPC12649
Remote Similarity	0.6851	NPC308931
Remote Similarity	0.6851	NPC99939
Remote Similarity	0.6851	NPC318020
Remote Similarity	0.6849	NPC235843
Remote Similarity	0.6845	NPC90229
Remote Similarity	0.6845	NPC74153
Remote Similarity	0.6842	NPC143977
Remote Similarity	0.6842	NPC470680

Drug Structure

NPD5965 OpenBabel08211708292D 30 32 0 0 0 0 0 0 0 0999 V2000 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -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 3.4641 4.0000 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 3.0000 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 -0.5000 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 2.5000 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 4.3301 1.5000 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 1.7321 4.0000 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 6.0622 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 4.3301 2.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 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 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 2 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 15 25 2 0 0 0 0 16 26 1 0 0 0 0 17 27 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 3 0 0 0 23 28 1 0 0 0 0 24 27 1 0 0 0 0 24 29 2 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014929
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6914657
ChEBI
CAS Number

Drug Properties

Molecular Weight	391.23
ALogP	-1.7472
MLogP	3.55
XLogP	5.861
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	65.79
RO5 Violation	1