NPASS drugs

Drug Information

Drug ID:	NPD8129
Drug Name:	CLR-1404 (fluorescent analogs)
Molecular Formula:	C38H59BF2N3O4P
Canonical SMILES:	FB(n1cccc1/C(=C1/C=CC=N1)/c1ccc(cc1)CCCCCCCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-])F
Standard InCHI:	InChI=1S/C38H59BF2N3O4P/c1-44(2,3)31-33-48-49(45,46)47-32-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-22-34-25-27-35(28-26-34)38(36-23-20-29-42-36)37-24-21-30-43(37)39(40)41/h20-21,23-30H,4-19,22,31-33H2,1-3H3/b38-36-
Standard InCHIKey:	YGHHNNCBCIJMJS-WASYMBJWSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8129

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	276
0.1-0.2	2121
0.2-0.3	13227
0.3-0.4	10632
0.4-0.5	2210
0.5-0.6	1621
0.6-0.7	713
0.7-0.8	90
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	0.7605	NPC469762
Intermediate Similarity	0.759	NPC80597
Intermediate Similarity	0.759	NPC70922
Intermediate Similarity	0.759	NPC211572
Intermediate Similarity	0.759	NPC212376
Intermediate Similarity	0.759	NPC75540
Intermediate Similarity	0.7545	NPC469785
Intermediate Similarity	0.753	NPC73952
Intermediate Similarity	0.753	NPC469760
Intermediate Similarity	0.753	NPC25008
Intermediate Similarity	0.753	NPC259644
Intermediate Similarity	0.753	NPC469765
Intermediate Similarity	0.753	NPC469763
Intermediate Similarity	0.753	NPC469786
Intermediate Similarity	0.7529	NPC311276
Intermediate Similarity	0.7442	NPC160105
Intermediate Similarity	0.7427	NPC78375
Intermediate Similarity	0.7427	NPC469813
Intermediate Similarity	0.7427	NPC476446
Intermediate Similarity	0.7396	NPC129721
Intermediate Similarity	0.7375	NPC150259
Intermediate Similarity	0.7371	NPC314603
Intermediate Similarity	0.7355	NPC471313
Intermediate Similarity	0.7355	NPC471311
Intermediate Similarity	0.733	NPC469938
Intermediate Similarity	0.7326	NPC40779
Intermediate Similarity	0.7301	NPC469766
Intermediate Similarity	0.7278	NPC256893
Intermediate Similarity	0.7278	NPC324611
Intermediate Similarity	0.7241	NPC49954
Intermediate Similarity	0.7241	NPC474561
Intermediate Similarity	0.7239	NPC469783
Intermediate Similarity	0.7239	NPC469779
Intermediate Similarity	0.7239	NPC469768
Intermediate Similarity	0.7239	NPC469780
Intermediate Similarity	0.7239	NPC469767
Intermediate Similarity	0.7239	NPC469784
Intermediate Similarity	0.7239	NPC469761
Intermediate Similarity	0.7222	NPC233936
Intermediate Similarity	0.7202	NPC105818
Intermediate Similarity	0.7202	NPC24678
Intermediate Similarity	0.72	NPC201700
Intermediate Similarity	0.719	NPC265605
Intermediate Similarity	0.719	NPC48564
Intermediate Similarity	0.719	NPC182570
Intermediate Similarity	0.7178	NPC73767
Intermediate Similarity	0.7176	NPC477815
Intermediate Similarity	0.7169	NPC314372
Intermediate Similarity	0.7168	NPC282231
Intermediate Similarity	0.7158	NPC474707
Intermediate Similarity	0.7152	NPC190296
Intermediate Similarity	0.7143	NPC54988
Intermediate Similarity	0.7135	NPC51054
Intermediate Similarity	0.7126	NPC194640
Intermediate Similarity	0.7111	NPC141377
Intermediate Similarity	0.711	NPC279918
Intermediate Similarity	0.7107	NPC315320
Intermediate Similarity	0.7104	NPC62510
Intermediate Similarity	0.7102	NPC63751
Intermediate Similarity	0.7097	NPC117244
Intermediate Similarity	0.7097	NPC290094
Intermediate Similarity	0.7097	NPC473763
Intermediate Similarity	0.7089	NPC89490
Intermediate Similarity	0.7086	NPC477975
Intermediate Similarity	0.7081	NPC173028
Intermediate Similarity	0.7081	NPC213629
Intermediate Similarity	0.7081	NPC65215
Intermediate Similarity	0.7079	NPC313791
Intermediate Similarity	0.7073	NPC110126
Intermediate Similarity	0.7066	NPC285731
Intermediate Similarity	0.7056	NPC64436
Intermediate Similarity	0.7056	NPC145885
Intermediate Similarity	0.7056	NPC84827
Intermediate Similarity	0.7056	NPC14113
Intermediate Similarity	0.7055	NPC314102
Intermediate Similarity	0.7055	NPC84911
Intermediate Similarity	0.7055	NPC251722
Intermediate Similarity	0.7053	NPC473640
Intermediate Similarity	0.7052	NPC230869
Intermediate Similarity	0.7051	NPC476322
Intermediate Similarity	0.7045	NPC49217
Intermediate Similarity	0.7044	NPC475105
Intermediate Similarity	0.7044	NPC475090
Intermediate Similarity	0.7044	NPC329896
Intermediate Similarity	0.7039	NPC297486
Intermediate Similarity	0.7039	NPC240136
Intermediate Similarity	0.7039	NPC471402
Intermediate Similarity	0.7027	NPC204565
Intermediate Similarity	0.7021	NPC106937
Intermediate Similarity	0.7016	NPC100321
Remote Similarity	0.6995	NPC163055
Remote Similarity	0.6994	NPC96102
Remote Similarity	0.6994	NPC29886
Remote Similarity	0.6994	NPC261195
Remote Similarity	0.6978	NPC300688
Remote Similarity	0.6973	NPC94752
Remote Similarity	0.697	NPC315348
Remote Similarity	0.697	NPC104483
Remote Similarity	0.697	NPC316811
Remote Similarity	0.697	NPC32002
Remote Similarity	0.6964	NPC159856
Remote Similarity	0.6962	NPC169625
Remote Similarity	0.6962	NPC202957
Remote Similarity	0.6961	NPC151939
Remote Similarity	0.6961	NPC59269
Remote Similarity	0.6961	NPC248454
Remote Similarity	0.6959	NPC470233
Remote Similarity	0.6951	NPC105127
Remote Similarity	0.6951	NPC471312
Remote Similarity	0.6943	NPC475506
Remote Similarity	0.6935	NPC317030
Remote Similarity	0.6932	NPC102423
Remote Similarity	0.6931	NPC474177
Remote Similarity	0.6927	NPC158129
Remote Similarity	0.6923	NPC248462
Remote Similarity	0.6919	NPC163421
Remote Similarity	0.6919	NPC188387
Remote Similarity	0.6919	NPC200214
Remote Similarity	0.6919	NPC280290
Remote Similarity	0.6914	NPC81229
Remote Similarity	0.6914	NPC255229
Remote Similarity	0.6914	NPC131718
Remote Similarity	0.6911	NPC229332
Remote Similarity	0.6907	NPC155143
Remote Similarity	0.6906	NPC203754
Remote Similarity	0.6906	NPC150048
Remote Similarity	0.6901	NPC53947
Remote Similarity	0.6901	NPC40070
Remote Similarity	0.6895	NPC133366
Remote Similarity	0.6895	NPC157828
Remote Similarity	0.6895	NPC195239
Remote Similarity	0.6894	NPC69914
Remote Similarity	0.6889	NPC477976
Remote Similarity	0.6883	NPC91958
Remote Similarity	0.6882	NPC471957
Remote Similarity	0.6882	NPC470111
Remote Similarity	0.6882	NPC477974
Remote Similarity	0.6879	NPC46358
Remote Similarity	0.6875	NPC71079
Remote Similarity	0.6875	NPC171317
Remote Similarity	0.6868	NPC68354
Remote Similarity	0.6863	NPC476566
Remote Similarity	0.6859	NPC11445
Remote Similarity	0.6857	NPC135141
Remote Similarity	0.6857	NPC92796
Remote Similarity	0.6856	NPC300183
Remote Similarity	0.6852	NPC82295
Remote Similarity	0.6848	NPC65408
Remote Similarity	0.6836	NPC476118
Remote Similarity	0.6836	NPC478182
Remote Similarity	0.6836	NPC474217
Remote Similarity	0.6835	NPC27740
Remote Similarity	0.6833	NPC470498
Remote Similarity	0.6832	NPC476131
Remote Similarity	0.6831	NPC248041
Remote Similarity	0.6831	NPC283219
Remote Similarity	0.6831	NPC126709
Remote Similarity	0.6826	NPC279081
Remote Similarity	0.6824	NPC288838
Remote Similarity	0.6815	NPC329825
Remote Similarity	0.6813	NPC267885
Remote Similarity	0.6813	NPC134586
Remote Similarity	0.6807	NPC104049
Remote Similarity	0.6805	NPC471323
Remote Similarity	0.6791	NPC235684
Remote Similarity	0.6786	NPC98715
Remote Similarity	0.678	NPC242116
Remote Similarity	0.6776	NPC211997
Remote Similarity	0.6774	NPC284678
Remote Similarity	0.6774	NPC228835
Remote Similarity	0.6772	NPC95783
Remote Similarity	0.6768	NPC54420
Remote Similarity	0.6768	NPC225821
Remote Similarity	0.6768	NPC46225
Remote Similarity	0.6761	NPC56765
Remote Similarity	0.6761	NPC206819
Remote Similarity	0.6761	NPC318065
Remote Similarity	0.676	NPC114637
Remote Similarity	0.676	NPC278366
Remote Similarity	0.676	NPC127730
Remote Similarity	0.6758	NPC110500
Remote Similarity	0.6758	NPC203468
Remote Similarity	0.6758	NPC37423
Remote Similarity	0.6758	NPC149155
Remote Similarity	0.6758	NPC275305
Remote Similarity	0.6753	NPC293917
Remote Similarity	0.6743	NPC285469
Remote Similarity	0.6742	NPC90723
Remote Similarity	0.6739	NPC133261
Remote Similarity	0.6739	NPC213468
Remote Similarity	0.6739	NPC176199
Remote Similarity	0.6739	NPC215795
Remote Similarity	0.6738	NPC15102
Remote Similarity	0.6735	NPC193761
Remote Similarity	0.6734	NPC127677
Remote Similarity	0.6734	NPC258062
Remote Similarity	0.6726	NPC230002
Remote Similarity	0.6722	NPC78020
Remote Similarity	0.672	NPC48938
Remote Similarity	0.6705	NPC286427

Drug Structure

NPD8129 OpenBabel08211713002D 49 51 0 0 0 0 0 0 0 0999 V2000 0.0000 0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9808 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2854 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4360 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1348 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9841 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8335 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8879 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6829 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0385 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5322 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1892 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3816 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3398 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2310 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4904 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8368 -6.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7288 -2.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0804 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5338 -5.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0726 -3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7791 -1.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9297 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6285 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7791 -3.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8176 -6.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2384 -1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -0.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9297 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6285 -2.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3272 -4.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1766 -3.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3272 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5502 -1.5382 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 23.7542 -0.5789 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 22.6175 -1.8413 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 24.1207 -5.2175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2791 -2.1945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0929 -2.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 -2.5481 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7917 -1.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 -0.8494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9423 -1.6987 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 44 1 0 0 0 0 2 44 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 19 32 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 30 2 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 24 37 2 0 0 0 0 25 27 1 0 0 0 0 25 34 2 0 0 0 0 26 28 2 0 0 0 0 26 34 1 0 0 0 0 27 35 2 0 0 0 0 28 35 1 0 0 0 0 29 42 2 0 0 0 0 30 43 1 0 0 0 0 31 33 1 0 0 0 0 31 44 1 0 0 0 0 32 47 1 0 0 0 0 33 48 1 0 0 0 0 35 38 1 0 0 0 0 36 38 2 0 0 0 0 36 42 1 0 0 0 0 37 38 1 0 0 0 0 37 43 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 45 49 2 0 0 0 0 46 49 1 0 0 0 0 47 49 1 0 0 0 0 48 49 1 0 0 0 0 M CHG 2 44 1 46 -1 M END $$$$

External Identifiers

TTD	DIB014113
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	701.43
ALogP	-6.2017
MLogP	4.43
XLogP	12.726
HDA	6
HBD	0
Rotatable Bonds	33
TPSA	85.69
RO5 Violation	2