NPASS drugs

Drug Information

Drug ID:	NPD6148
Drug Name:
Molecular Formula:	C25H21FN2O
Canonical SMILES:	OC(=NCc1ccccc1)CC1=C(C)/C(=C/c2ccncc2)/c2c1cc(F)cc2
Standard InCHI:	InChI=1S/C25H21FN2O/c1-17-22(13-18-9-11-27-12-10-18)21-8-7-20(26)14-24(21)23(17)15-25(29)28-16-19-5-3-2-4-6-19/h2-14H,15-16H2,1H3,(H,28,29)/b22-13-
Standard InCHIKey:	NVCAMOJXQVJSOM-XKZIYDEJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6148

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	247
0.1-0.2	1477
0.2-0.3	9452
0.3-0.4	13585
0.4-0.5	3510
0.5-0.6	1469
0.6-0.7	998
0.7-0.8	149
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	0.8489	NPC471313
Intermediate Similarity	0.8489	NPC471311
Intermediate Similarity	0.8252	NPC324611
Intermediate Similarity	0.7973	NPC471312
Intermediate Similarity	0.7971	NPC143603
Intermediate Similarity	0.7888	NPC98187
Intermediate Similarity	0.7848	NPC129721
Intermediate Similarity	0.7842	NPC91958
Intermediate Similarity	0.7817	NPC290094
Intermediate Similarity	0.7733	NPC251722
Intermediate Similarity	0.7733	NPC314102
Intermediate Similarity	0.7658	NPC469786
Intermediate Similarity	0.7658	NPC25008
Intermediate Similarity	0.7658	NPC469760
Intermediate Similarity	0.7658	NPC259644
Intermediate Similarity	0.7658	NPC469765
Intermediate Similarity	0.7658	NPC469763
Intermediate Similarity	0.7658	NPC73952
Intermediate Similarity	0.7655	NPC169625
Intermediate Similarity	0.7655	NPC202957
Intermediate Similarity	0.7654	NPC97367
Intermediate Similarity	0.7643	NPC471402
Intermediate Similarity	0.7643	NPC240136
Intermediate Similarity	0.7643	NPC297486
Intermediate Similarity	0.7639	NPC476322
Intermediate Similarity	0.7635	NPC256893
Intermediate Similarity	0.7622	NPC63751
Intermediate Similarity	0.7619	NPC476131
Intermediate Similarity	0.761	NPC80597
Intermediate Similarity	0.761	NPC212376
Intermediate Similarity	0.761	NPC70922
Intermediate Similarity	0.761	NPC211572
Intermediate Similarity	0.761	NPC75540
Intermediate Similarity	0.7607	NPC477975
Intermediate Similarity	0.7603	NPC212125
Intermediate Similarity	0.7593	NPC471177
Intermediate Similarity	0.7593	NPC59779
Intermediate Similarity	0.7593	NPC124542
Intermediate Similarity	0.7568	NPC69914
Intermediate Similarity	0.7568	NPC282398
Intermediate Similarity	0.7568	NPC315320
Intermediate Similarity	0.7552	NPC48564
Intermediate Similarity	0.7552	NPC182570
Intermediate Similarity	0.7552	NPC265605
Intermediate Similarity	0.7551	NPC89490
Intermediate Similarity	0.7518	NPC27802
Intermediate Similarity	0.7517	NPC471322
Intermediate Similarity	0.7515	NPC201700
Intermediate Similarity	0.75	NPC475105
Intermediate Similarity	0.75	NPC329896
Intermediate Similarity	0.75	NPC475090
Intermediate Similarity	0.75	NPC471178
Intermediate Similarity	0.75	NPC86288
Intermediate Similarity	0.7484	NPC470233
Intermediate Similarity	0.7456	NPC151939
Intermediate Similarity	0.7455	NPC49954
Intermediate Similarity	0.7455	NPC474561
Intermediate Similarity	0.7453	NPC469785
Intermediate Similarity	0.7451	NPC169433
Intermediate Similarity	0.7439	NPC473057
Intermediate Similarity	0.7439	NPC311276
Intermediate Similarity	0.7436	NPC471323
Intermediate Similarity	0.7429	NPC95783
Intermediate Similarity	0.7407	NPC469762
Intermediate Similarity	0.7405	NPC477974
Intermediate Similarity	0.74	NPC101165
Intermediate Similarity	0.7396	NPC203754
Intermediate Similarity	0.7396	NPC150048
Intermediate Similarity	0.7389	NPC314372
Intermediate Similarity	0.7379	NPC329825
Intermediate Similarity	0.7378	NPC282231
Intermediate Similarity	0.7365	NPC278451
Intermediate Similarity	0.7365	NPC194411
Intermediate Similarity	0.7365	NPC306397
Intermediate Similarity	0.7353	NPC59269
Intermediate Similarity	0.7351	NPC322488
Intermediate Similarity	0.7349	NPC160105
Intermediate Similarity	0.7333	NPC194640
Intermediate Similarity	0.7329	NPC46358
Intermediate Similarity	0.7329	NPC138842
Intermediate Similarity	0.7317	NPC279918
Intermediate Similarity	0.7299	NPC76540
Intermediate Similarity	0.7296	NPC470111
Intermediate Similarity	0.729	NPC316811
Intermediate Similarity	0.729	NPC32002
Intermediate Similarity	0.729	NPC315348
Intermediate Similarity	0.7279	NPC27740
Intermediate Similarity	0.7267	NPC471997
Intermediate Similarity	0.7267	NPC300688
Intermediate Similarity	0.7261	NPC190296
Intermediate Similarity	0.7248	NPC165370
Intermediate Similarity	0.7239	NPC51054
Intermediate Similarity	0.7235	NPC469938
Intermediate Similarity	0.7235	NPC37423
Intermediate Similarity	0.7235	NPC275305
Intermediate Similarity	0.723	NPC245244
Intermediate Similarity	0.723	NPC166424
Intermediate Similarity	0.723	NPC146373
Intermediate Similarity	0.7212	NPC131718
Intermediate Similarity	0.7209	NPC248462
Intermediate Similarity	0.7209	NPC213468
Intermediate Similarity	0.7208	NPC29702
Intermediate Similarity	0.7207	NPC329541
Intermediate Similarity	0.7205	NPC40070
Intermediate Similarity	0.7205	NPC105818
Intermediate Similarity	0.7205	NPC24678
Intermediate Similarity	0.7176	NPC477976
Intermediate Similarity	0.7176	NPC314603
Intermediate Similarity	0.7169	NPC71079
Intermediate Similarity	0.7161	NPC65408
Intermediate Similarity	0.7161	NPC150259
Intermediate Similarity	0.7152	NPC80681
Intermediate Similarity	0.7152	NPC230869
Intermediate Similarity	0.7152	NPC135141
Intermediate Similarity	0.7152	NPC92796
Intermediate Similarity	0.7152	NPC56765
Intermediate Similarity	0.7151	NPC248454
Intermediate Similarity	0.7151	NPC68354
Intermediate Similarity	0.7143	NPC108469
Intermediate Similarity	0.7143	NPC54988
Intermediate Similarity	0.7126	NPC40779
Intermediate Similarity	0.7126	NPC469813
Intermediate Similarity	0.7126	NPC478182
Intermediate Similarity	0.7126	NPC78375
Intermediate Similarity	0.7126	NPC476446
Intermediate Similarity	0.7126	NPC474217
Intermediate Similarity	0.7108	NPC215584
Intermediate Similarity	0.7108	NPC44773
Intermediate Similarity	0.7102	NPC15102
Intermediate Similarity	0.7086	NPC48938
Intermediate Similarity	0.7083	NPC85918
Intermediate Similarity	0.7066	NPC478185
Intermediate Similarity	0.7063	NPC159856
Intermediate Similarity	0.7042	NPC235843
Intermediate Similarity	0.7041	NPC127730
Intermediate Similarity	0.7041	NPC278366
Intermediate Similarity	0.7039	NPC3715
Intermediate Similarity	0.7035	NPC139763
Intermediate Similarity	0.7025	NPC469779
Intermediate Similarity	0.7025	NPC469784
Intermediate Similarity	0.7025	NPC469767
Intermediate Similarity	0.7025	NPC469768
Intermediate Similarity	0.7025	NPC469780
Intermediate Similarity	0.7025	NPC469783
Intermediate Similarity	0.7025	NPC469761
Intermediate Similarity	0.7024	NPC102423
Intermediate Similarity	0.7024	NPC265100
Intermediate Similarity	0.7018	NPC158129
Intermediate Similarity	0.7012	NPC325903
Intermediate Similarity	0.7011	NPC215795
Intermediate Similarity	0.7011	NPC176199
Intermediate Similarity	0.7006	NPC62510
Remote Similarity	0.6994	NPC53947
Remote Similarity	0.6989	NPC163055
Remote Similarity	0.6989	NPC19679
Remote Similarity	0.6988	NPC286427
Remote Similarity	0.6988	NPC469897
Remote Similarity	0.6981	NPC469766
Remote Similarity	0.6977	NPC313791
Remote Similarity	0.6977	NPC471294
Remote Similarity	0.6975	NPC471957
Remote Similarity	0.6975	NPC179787
Remote Similarity	0.6975	NPC201380
Remote Similarity	0.6966	NPC94752
Remote Similarity	0.6962	NPC104483
Remote Similarity	0.6962	NPC73767
Remote Similarity	0.6961	NPC133140
Remote Similarity	0.6961	NPC324149
Remote Similarity	0.6961	NPC195268
Remote Similarity	0.6959	NPC314940
Remote Similarity	0.6959	NPC116961
Remote Similarity	0.6959	NPC473764
Remote Similarity	0.6954	NPC326575
Remote Similarity	0.6954	NPC64436
Remote Similarity	0.6946	NPC293487
Remote Similarity	0.6946	NPC206819
Remote Similarity	0.6946	NPC318065
Remote Similarity	0.6946	NPC41257
Remote Similarity	0.6943	NPC84911
Remote Similarity	0.6941	NPC41717
Remote Similarity	0.6937	NPC477977
Remote Similarity	0.6933	NPC321911
Remote Similarity	0.6932	NPC233936
Remote Similarity	0.6928	NPC285469
Remote Similarity	0.6923	NPC476118
Remote Similarity	0.6914	NPC288838
Remote Similarity	0.6914	NPC63545
Remote Similarity	0.6906	NPC473763
Remote Similarity	0.6906	NPC117244
Remote Similarity	0.6905	NPC255229
Remote Similarity	0.6905	NPC81229
Remote Similarity	0.6902	NPC227582
Remote Similarity	0.6901	NPC317430
Remote Similarity	0.6901	NPC78020
Remote Similarity	0.6897	NPC134586
Remote Similarity	0.6897	NPC472122
Remote Similarity	0.6897	NPC267885
Remote Similarity	0.6897	NPC24594
Remote Similarity	0.6889	NPC321708
Remote Similarity	0.6879	NPC96102

Drug Structure

NPD6148 OpenBabel08211709092D 30 33 0 0 0 0 0 0 0 0999 V2000 0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0604 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -2.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0659 -0.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8848 -2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3383 1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 1.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 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 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 -1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 2.6453 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -1.9886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3135 -2.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7202 -3.6067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 27 2 0 0 0 0 12 27 1 0 0 0 0 13 18 1 0 0 0 0 13 22 2 0 0 0 0 14 20 2 0 0 0 0 14 24 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 24 1 0 0 0 0 25 28 2 3 0 0 0 25 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000474
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6445781
ChEBI
CAS Number

Drug Properties

Molecular Weight	384.16
ALogP	1.2111
MLogP	3.77
XLogP	7.429
HDA	3
HBD	1
Rotatable Bonds	8
TPSA	45.48
RO5 Violation	1