NPASS drugs

Drug Information

Drug ID:	NPD8504
Drug Name:	AEOL-10150
Molecular Formula:	C48H56N12
Canonical SMILES:	CCn1ccn(c1=C1C2=NC(=C(C3=NC(=C(c4[n-]c(C(=C5N=C1C=C5)c1n(CC)cc[n+]1CC)cc4)c1n(CC)cc[n+]1CC)C=C3)c1n(CC)cc[n+]1CC)C=C2)CC
Standard InCHI:	InChI=1S/C48H56N12/c1-9-53-25-26-54(10-2)45(53)41-33-17-19-35(49-33)42(46-55(11-3)27-28-56(46)12-4)37-21-23-39(51-37)44(48-59(15-7)31-32-60(48)16-8)40-24-22-38(52-40)43(36-20-18-34(41)50-36)47-57(13-5)29-30-58(47)14-6/h17-32H,9-16H2,1-8H3/q+2
Standard InCHIKey:	FIZNWMNRVSHDFE-UHFFFAOYSA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8504

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	1828
0.1-0.2	16412
0.2-0.3	8457
0.3-0.4	1880
0.4-0.5	1626
0.5-0.6	634
0.6-0.7	52
0.7-0.8	1
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	0.7102	NPC317054
Remote Similarity	0.6446	NPC216159
Remote Similarity	0.6402	NPC471322
Remote Similarity	0.6369	NPC470203
Remote Similarity	0.6364	NPC120070
Remote Similarity	0.6358	NPC114209
Remote Similarity	0.6348	NPC300238
Remote Similarity	0.6313	NPC470204
Remote Similarity	0.6289	NPC265605
Remote Similarity	0.6289	NPC48564
Remote Similarity	0.6289	NPC182570
Remote Similarity	0.6278	NPC253687
Remote Similarity	0.6273	NPC476322
Remote Similarity	0.6242	NPC297486
Remote Similarity	0.6242	NPC471402
Remote Similarity	0.6242	NPC240136
Remote Similarity	0.6231	NPC469308
Remote Similarity	0.6229	NPC282531
Remote Similarity	0.6218	NPC84268
Remote Similarity	0.6213	NPC150259
Remote Similarity	0.618	NPC476219
Remote Similarity	0.618	NPC476297
Remote Similarity	0.6175	NPC49217
Remote Similarity	0.6138	NPC16659
Remote Similarity	0.6118	NPC231655
Remote Similarity	0.6111	NPC290094
Remote Similarity	0.6102	NPC40070
Remote Similarity	0.6085	NPC265710
Remote Similarity	0.6084	NPC476131
Remote Similarity	0.608	NPC470111
Remote Similarity	0.6073	NPC471609
Remote Similarity	0.6069	NPC469766
Remote Similarity	0.6067	NPC469975
Remote Similarity	0.6062	NPC476527
Remote Similarity	0.6061	NPC471311
Remote Similarity	0.6061	NPC471313
Remote Similarity	0.6049	NPC329825
Remote Similarity	0.6048	NPC69914
Remote Similarity	0.6044	NPC122141
Remote Similarity	0.6037	NPC69843
Remote Similarity	0.6023	NPC314102
Remote Similarity	0.6023	NPC251722
Remote Similarity	0.6012	NPC469761
Remote Similarity	0.6012	NPC469784
Remote Similarity	0.6012	NPC469779
Remote Similarity	0.6012	NPC469768
Remote Similarity	0.6012	NPC469767
Remote Similarity	0.6012	NPC469783
Remote Similarity	0.6012	NPC469780
Remote Similarity	0.6011	NPC225018
Remote Similarity	0.6	NPC202957
Remote Similarity	0.6	NPC169625
Remote Similarity	0.6	NPC472289
Remote Similarity	0.5989	NPC179787
Remote Similarity	0.5989	NPC201380
Remote Similarity	0.5981	NPC282247
Remote Similarity	0.5978	NPC478182
Remote Similarity	0.5977	NPC197068
Remote Similarity	0.5976	NPC27740
Remote Similarity	0.5972	NPC267811
Remote Similarity	0.5969	NPC314281
Remote Similarity	0.5969	NPC40530
Remote Similarity	0.5962	NPC242923
Remote Similarity	0.5955	NPC321911
Remote Similarity	0.5954	NPC73767
Remote Similarity	0.5954	NPC32002
Remote Similarity	0.5954	NPC316811
Remote Similarity	0.5954	NPC110126
Remote Similarity	0.5954	NPC315348
Remote Similarity	0.5947	NPC240088
Remote Similarity	0.5947	NPC473380
Remote Similarity	0.5943	NPC42483
Remote Similarity	0.5938	NPC307191
Remote Similarity	0.5932	NPC63545
Remote Similarity	0.5932	NPC143872
Remote Similarity	0.5928	NPC89490
Remote Similarity	0.5917	NPC324611
Remote Similarity	0.5917	NPC101165
Remote Similarity	0.5915	NPC46358
Remote Similarity	0.5912	NPC477815
Remote Similarity	0.5902	NPC477591
Remote Similarity	0.5899	NPC469811
Remote Similarity	0.5897	NPC27802
Remote Similarity	0.5896	NPC104049
Remote Similarity	0.5894	NPC116555
Remote Similarity	0.5893	NPC475105
Remote Similarity	0.5893	NPC475090
Remote Similarity	0.5893	NPC329896
Remote Similarity	0.5885	NPC54981
Remote Similarity	0.5876	NPC108011
Remote Similarity	0.5876	NPC469525
Remote Similarity	0.5875	NPC476566
Remote Similarity	0.5856	NPC325903
Remote Similarity	0.5846	NPC476341
Remote Similarity	0.5843	NPC146373
Remote Similarity	0.5843	NPC245244
Remote Similarity	0.5843	NPC166424
Remote Similarity	0.5838	NPC84911
Remote Similarity	0.5838	NPC105127
Remote Similarity	0.582	NPC54214
Remote Similarity	0.5815	NPC293487
Remote Similarity	0.5812	NPC280852
Remote Similarity	0.5806	NPC76540
Remote Similarity	0.5806	NPC317105
Remote Similarity	0.5806	NPC162268
Remote Similarity	0.5806	NPC478184
Remote Similarity	0.5802	NPC91958
Remote Similarity	0.5792	NPC174281
Remote Similarity	0.5792	NPC475286
Remote Similarity	0.5787	NPC204141
Remote Similarity	0.5782	NPC471603
Remote Similarity	0.578	NPC96102
Remote Similarity	0.578	NPC29886
Remote Similarity	0.578	NPC261195
Remote Similarity	0.5767	NPC308906
Remote Similarity	0.5763	NPC20144
Remote Similarity	0.5761	NPC124276
Remote Similarity	0.5761	NPC236711
Remote Similarity	0.5747	NPC65408
Remote Similarity	0.5747	NPC471312
Remote Similarity	0.5746	NPC105818
Remote Similarity	0.5746	NPC24678
Remote Similarity	0.5746	NPC53947
Remote Similarity	0.5745	NPC478183
Remote Similarity	0.5743	NPC476526
Remote Similarity	0.5743	NPC48117
Remote Similarity	0.5743	NPC329765
Remote Similarity	0.5742	NPC71238
Remote Similarity	0.5738	NPC211572
Remote Similarity	0.5738	NPC70922
Remote Similarity	0.5738	NPC212376
Remote Similarity	0.5738	NPC75540
Remote Similarity	0.5738	NPC80597
Remote Similarity	0.5737	NPC82331
Remote Similarity	0.5735	NPC136957
Remote Similarity	0.5735	NPC19696
Remote Similarity	0.5731	NPC82295
Remote Similarity	0.5731	NPC256893
Remote Similarity	0.5727	NPC107160
Remote Similarity	0.5724	NPC83987
Remote Similarity	0.5714	NPC470233
Remote Similarity	0.5714	NPC75999
Remote Similarity	0.5706	NPC143603
Remote Similarity	0.5698	NPC314372
Remote Similarity	0.5698	NPC285731
Remote Similarity	0.5691	NPC195507
Remote Similarity	0.5691	NPC2165
Remote Similarity	0.5684	NPC97343
Remote Similarity	0.5684	NPC91895
Remote Similarity	0.5683	NPC73952
Remote Similarity	0.5683	NPC469786
Remote Similarity	0.5683	NPC25008
Remote Similarity	0.5683	NPC469763
Remote Similarity	0.5683	NPC469760
Remote Similarity	0.5683	NPC259644
Remote Similarity	0.5683	NPC469765
Remote Similarity	0.5677	NPC469938
Remote Similarity	0.5676	NPC129721
Remote Similarity	0.5676	NPC212742
Remote Similarity	0.5674	NPC190296
Remote Similarity	0.5673	NPC282398
Remote Similarity	0.5668	NPC478185
Remote Similarity	0.5667	NPC288838
Remote Similarity	0.5663	NPC270834
Remote Similarity	0.5661	NPC56233
Remote Similarity	0.5657	NPC125746
Remote Similarity	0.5657	NPC472288
Remote Similarity	0.5657	NPC63571
Remote Similarity	0.565	NPC279081
Remote Similarity	0.565	NPC470323
Remote Similarity	0.5648	NPC474958
Remote Similarity	0.5632	NPC296437
Remote Similarity	0.5631	NPC156003
Remote Similarity	0.5628	NPC472260
Remote Similarity	0.5625	NPC235843
Remote Similarity	0.5625	NPC267078
Remote Similarity	0.5625	NPC935
Remote Similarity	0.5622	NPC476464
Remote Similarity	0.5622	NPC51054
Remote Similarity	0.5622	NPC210123
Remote Similarity	0.5611	NPC86288
Remote Similarity	0.5602	NPC238945
Remote Similarity	0.5602	NPC32534
Remote Similarity	0.56	NPC470266
Remote Similarity	0.56	NPC474357

Drug Structure

NPD8504 OpenBabel08211713032D 60 68 0 0 0 0 0 0 0 0999 V2000 1.2264 4.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 4.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9222 2.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3731 -1.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9136 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 3.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -2.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 -3.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 5.0548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 3.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 2.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -0.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1481 2.5351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 -2.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 -3.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 3.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 3.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 2.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 2.6047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2417 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5035 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6066 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 -1.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 5.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 5.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 0.8712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 -0.0826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -3.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7013 -4.1198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 2.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 2.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7394 1.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 1.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7402 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8674 3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2409 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -1.5035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 4.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 0.8704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 0.8673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -2.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 1.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7374 0.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 -0.2772 5.0553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8204 4.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 1.4602 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5539 -0.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9144 -0.0489 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2524 1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7863 -2.9136 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1995 -3.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 12 56 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 2 0 0 0 0 23 39 1 0 0 0 0 24 40 2 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 41 1 0 0 0 0 33 49 2 0 0 0 0 34 41 1 0 0 0 0 34 50 2 0 0 0 0 35 42 2 3 0 0 0 35 49 1 0 0 0 0 36 43 2 3 0 0 0 36 50 1 0 0 0 0 37 42 1 0 0 0 0 37 51 2 0 0 0 0 38 43 1 0 0 0 0 38 52 1 0 0 0 0 39 44 2 3 0 0 0 39 51 1 0 0 0 0 40 44 1 0 0 0 0 40 52 1 0 0 0 0 41 45 2 0 0 0 0 42 46 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 53 1 0 0 0 0 45 54 1 0 0 0 0 46 55 2 0 0 0 0 46 56 1 0 0 0 0 47 57 2 0 0 0 0 47 58 1 0 0 0 0 48 59 2 0 0 0 0 48 60 1 0 0 0 0 M CHG 4 52 -1 55 1 57 1 59 1 M END $$$$

External Identifiers

TTD	DIB006355
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	800.48
ALogP	-7.3867
MLogP	5.42
XLogP	8.896
HDA	9
HBD	0
Rotatable Bonds	19
TPSA	62.31
RO5 Violation	2