NPASS drugs

Drug Information

Drug ID:	NPD7427
Drug Name:	KF-15766
Molecular Formula:	C30H31NO3
Canonical SMILES:	OC(=O)Cc1ccc2c(c1)/C(=C/CN1CCC(CC1)Cc1ccccc1)/c1ccccc1CO2
Standard InCHI:	InChI=1S/C30H31NO3/c32-30(33)20-24-10-11-29-28(19-24)27(26-9-5-4-8-25(26)21-34-29)14-17-31-15-12-23(13-16-31)18-22-6-2-1-3-7-22/h1-11,14,19,23H,12-13,15-18,20-21H2,(H,32,33)/b27-14+
Standard InCHIKey:	PPABRKQHBMJESP-MZJWZYIUSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7427

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	151
0.1-0.2	871
0.2-0.3	2193
0.3-0.4	6354
0.4-0.5	6601
0.5-0.6	4910
0.6-0.7	9427
0.7-0.8	383
0.8-0.85	0
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	0.7891	NPC475102
Intermediate Similarity	0.7635	NPC283079
Intermediate Similarity	0.7603	NPC111088
Intermediate Similarity	0.76	NPC469437
Intermediate Similarity	0.7597	NPC265335
Intermediate Similarity	0.7574	NPC227683
Intermediate Similarity	0.7566	NPC213122
Intermediate Similarity	0.7533	NPC249425
Intermediate Similarity	0.7531	NPC204561
Intermediate Similarity	0.7531	NPC316960
Intermediate Similarity	0.7531	NPC78835
Intermediate Similarity	0.7531	NPC317715
Intermediate Similarity	0.7531	NPC148945
Intermediate Similarity	0.7531	NPC309512
Intermediate Similarity	0.7518	NPC51345
Intermediate Similarity	0.75	NPC309692
Intermediate Similarity	0.75	NPC321133
Intermediate Similarity	0.75	NPC142863
Intermediate Similarity	0.7483	NPC89630
Intermediate Similarity	0.7483	NPC470392
Intermediate Similarity	0.7469	NPC140133
Intermediate Similarity	0.7468	NPC474599
Intermediate Similarity	0.7439	NPC476443
Intermediate Similarity	0.7439	NPC133817
Intermediate Similarity	0.7436	NPC79372
Intermediate Similarity	0.7434	NPC325568
Intermediate Similarity	0.7423	NPC48671
Intermediate Similarity	0.7389	NPC155552
Intermediate Similarity	0.7376	NPC109241
Intermediate Similarity	0.7368	NPC129578
Intermediate Similarity	0.7362	NPC26601
Intermediate Similarity	0.7349	NPC221864
Intermediate Similarity	0.7341	NPC241704
Intermediate Similarity	0.7325	NPC76312
Intermediate Similarity	0.7325	NPC476191
Intermediate Similarity	0.7325	NPC470925
Intermediate Similarity	0.7325	NPC71903
Intermediate Similarity	0.7312	NPC295696
Intermediate Similarity	0.7312	NPC290038
Intermediate Similarity	0.7308	NPC83019
Intermediate Similarity	0.7305	NPC119649
Intermediate Similarity	0.7305	NPC271388
Intermediate Similarity	0.7305	NPC230956
Intermediate Similarity	0.7305	NPC205255
Intermediate Similarity	0.7305	NPC235143
Intermediate Similarity	0.729	NPC106606
Intermediate Similarity	0.7289	NPC79328
Intermediate Similarity	0.7278	NPC170812
Intermediate Similarity	0.7278	NPC29599
Intermediate Similarity	0.7278	NPC177100
Intermediate Similarity	0.7278	NPC139540
Intermediate Similarity	0.7273	NPC49742
Intermediate Similarity	0.7273	NPC44606
Intermediate Similarity	0.7267	NPC95075
Intermediate Similarity	0.7267	NPC253883
Intermediate Similarity	0.7267	NPC90844
Intermediate Similarity	0.7267	NPC144863
Intermediate Similarity	0.7267	NPC476151
Intermediate Similarity	0.7262	NPC80759
Intermediate Similarity	0.7262	NPC79402
Intermediate Similarity	0.7262	NPC60186
Intermediate Similarity	0.7261	NPC202260
Intermediate Similarity	0.7257	NPC32154
Intermediate Similarity	0.7255	NPC313663
Intermediate Similarity	0.7255	NPC258073
Intermediate Similarity	0.7253	NPC204580
Intermediate Similarity	0.7248	NPC107846
Intermediate Similarity	0.7248	NPC75432
Intermediate Similarity	0.7246	NPC165483
Intermediate Similarity	0.7244	NPC474610
Intermediate Similarity	0.7239	NPC106328
Intermediate Similarity	0.7239	NPC35150
Intermediate Similarity	0.7239	NPC146388
Intermediate Similarity	0.7226	NPC196708
Intermediate Similarity	0.7222	NPC286038
Intermediate Similarity	0.7219	NPC114147
Intermediate Similarity	0.7219	NPC428300
Intermediate Similarity	0.7216	NPC115906
Intermediate Similarity	0.7212	NPC312549
Intermediate Similarity	0.7212	NPC209142
Intermediate Similarity	0.7212	NPC178484
Intermediate Similarity	0.7212	NPC56635
Intermediate Similarity	0.7208	NPC266425
Intermediate Similarity	0.7205	NPC43716
Intermediate Similarity	0.7205	NPC101255
Intermediate Similarity	0.7205	NPC475719
Intermediate Similarity	0.7205	NPC71739
Intermediate Similarity	0.7205	NPC260152
Intermediate Similarity	0.7202	NPC475780
Intermediate Similarity	0.7202	NPC318527
Intermediate Similarity	0.7202	NPC323627
Intermediate Similarity	0.7202	NPC166014
Intermediate Similarity	0.7202	NPC27410
Intermediate Similarity	0.7202	NPC324358
Intermediate Similarity	0.7202	NPC322459
Intermediate Similarity	0.72	NPC327005
Intermediate Similarity	0.72	NPC137416
Intermediate Similarity	0.7195	NPC326316
Intermediate Similarity	0.7195	NPC103116
Intermediate Similarity	0.7195	NPC81733
Intermediate Similarity	0.7192	NPC264976
Intermediate Similarity	0.719	NPC470725
Intermediate Similarity	0.719	NPC245395
Intermediate Similarity	0.719	NPC109778
Intermediate Similarity	0.719	NPC2989
Intermediate Similarity	0.7188	NPC197461
Intermediate Similarity	0.7181	NPC255253
Intermediate Similarity	0.7178	NPC219162
Intermediate Similarity	0.7178	NPC66991
Intermediate Similarity	0.7178	NPC477565
Intermediate Similarity	0.7178	NPC103379
Intermediate Similarity	0.7178	NPC92541
Intermediate Similarity	0.7176	NPC114652
Intermediate Similarity	0.7176	NPC175513
Intermediate Similarity	0.7176	NPC97812
Intermediate Similarity	0.717	NPC473499
Intermediate Similarity	0.717	NPC183642
Intermediate Similarity	0.717	NPC254994
Intermediate Similarity	0.717	NPC310370
Intermediate Similarity	0.7169	NPC123323
Intermediate Similarity	0.7161	NPC473360
Intermediate Similarity	0.716	NPC39045
Intermediate Similarity	0.716	NPC470136
Intermediate Similarity	0.716	NPC271288
Intermediate Similarity	0.716	NPC195167
Intermediate Similarity	0.716	NPC166456
Intermediate Similarity	0.716	NPC470135
Intermediate Similarity	0.716	NPC98083
Intermediate Similarity	0.716	NPC7543
Intermediate Similarity	0.716	NPC94220
Intermediate Similarity	0.716	NPC24339
Intermediate Similarity	0.7152	NPC475890
Intermediate Similarity	0.7152	NPC218323
Intermediate Similarity	0.7152	NPC307883
Intermediate Similarity	0.7151	NPC474881
Intermediate Similarity	0.7143	NPC470977
Intermediate Similarity	0.7143	NPC478121
Intermediate Similarity	0.7143	NPC55463
Intermediate Similarity	0.7143	NPC264938
Intermediate Similarity	0.7143	NPC196979
Intermediate Similarity	0.7143	NPC470976
Intermediate Similarity	0.7143	NPC166116
Intermediate Similarity	0.7143	NPC145304
Intermediate Similarity	0.7143	NPC472840
Intermediate Similarity	0.7143	NPC185838
Intermediate Similarity	0.7135	NPC124657
Intermediate Similarity	0.7135	NPC149571
Intermediate Similarity	0.7135	NPC195392
Intermediate Similarity	0.7134	NPC95526
Intermediate Similarity	0.7134	NPC474556
Intermediate Similarity	0.7126	NPC121568
Intermediate Similarity	0.7126	NPC323443
Intermediate Similarity	0.7126	NPC180756
Intermediate Similarity	0.7126	NPC29647
Intermediate Similarity	0.7125	NPC184053
Intermediate Similarity	0.7124	NPC238309
Intermediate Similarity	0.7124	NPC241354
Intermediate Similarity	0.7124	NPC473019
Intermediate Similarity	0.7124	NPC206028
Intermediate Similarity	0.7123	NPC293424
Intermediate Similarity	0.7118	NPC184326
Intermediate Similarity	0.7118	NPC233650
Intermediate Similarity	0.7118	NPC1229
Intermediate Similarity	0.7118	NPC292863
Intermediate Similarity	0.7117	NPC473078
Intermediate Similarity	0.7117	NPC470134
Intermediate Similarity	0.7117	NPC470132
Intermediate Similarity	0.7117	NPC211565
Intermediate Similarity	0.7117	NPC470019
Intermediate Similarity	0.7117	NPC109183
Intermediate Similarity	0.7117	NPC470133
Intermediate Similarity	0.7117	NPC470131
Intermediate Similarity	0.7117	NPC7467
Intermediate Similarity	0.7117	NPC147250
Intermediate Similarity	0.7117	NPC25844
Intermediate Similarity	0.7115	NPC473107
Intermediate Similarity	0.7115	NPC27394
Intermediate Similarity	0.7114	NPC150026
Intermediate Similarity	0.7114	NPC121168
Intermediate Similarity	0.7105	NPC186889
Intermediate Similarity	0.7104	NPC470646
Intermediate Similarity	0.7101	NPC158542
Intermediate Similarity	0.7099	NPC308006
Intermediate Similarity	0.7097	NPC183103
Intermediate Similarity	0.7097	NPC132308
Intermediate Similarity	0.7097	NPC169766
Intermediate Similarity	0.7093	NPC284842
Intermediate Similarity	0.7093	NPC298979
Intermediate Similarity	0.7092	NPC234639
Intermediate Similarity	0.7091	NPC146014
Intermediate Similarity	0.7091	NPC164205
Intermediate Similarity	0.7091	NPC473016
Intermediate Similarity	0.7091	NPC104236
Intermediate Similarity	0.7091	NPC19238
Intermediate Similarity	0.7091	NPC261322
Intermediate Similarity	0.7091	NPC472837
Intermediate Similarity	0.7091	NPC472298
Intermediate Similarity	0.7089	NPC186647
Intermediate Similarity	0.7086	NPC28476
Intermediate Similarity	0.7086	NPC133407

Drug Structure

NPD7427 OpenBabel08211712022D 35 39 0 0 1 0 0 0 0 0999 V2000 8.5754 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 4.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 3.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 3.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7093 5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 2.4771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 3.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 -1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 3.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 2.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 4.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 3.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9773 5.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 0.2364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8433 4.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 4.5283 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9000 -0.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 2.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6472 1.5283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 3.5283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -2.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0336 -2.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 -3.2779 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 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 22 2 0 0 0 0 7 22 1 0 0 0 0 8 25 2 0 0 0 0 9 26 2 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 27 2 0 0 0 0 15 31 1 0 0 0 0 16 31 1 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 28 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 34 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005423
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	453.23
ALogP	-0.5882
MLogP	4.32
XLogP	8.813
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	49.77
RO5 Violation	1