NPASS drugs

Drug Information

Drug ID:	NPD5995
Drug Name:
Molecular Formula:	C24H30N4O
Canonical SMILES:	CCN(CCCN=C(Cn1ncc(c1c1ccccc1)c1ccccc1)O)CC
Standard InCHI:	InChI=1S/C24H30N4O/c1-3-27(4-2)17-11-16-25-23(29)19-28-24(21-14-9-6-10-15-21)22(18-26-28)20-12-7-5-8-13-20/h5-10,12-15,18H,3-4,11,16-17,19H2,1-2H3,(H,25,29)
Standard InCHIKey:	PRHCHMGCDBUACR-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5995

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	343
0.1-0.2	3151
0.2-0.3	13554
0.3-0.4	9281
0.4-0.5	2314
0.5-0.6	1569
0.6-0.7	596
0.7-0.8	82
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	0.755	NPC150259
Intermediate Similarity	0.755	NPC251722
Intermediate Similarity	0.755	NPC314102
Intermediate Similarity	0.7548	NPC314372
Intermediate Similarity	0.7532	NPC190296
Intermediate Similarity	0.7485	NPC471579
Intermediate Similarity	0.7468	NPC24678
Intermediate Similarity	0.7468	NPC105818
Intermediate Similarity	0.7407	NPC92796
Intermediate Similarity	0.7407	NPC135141
Intermediate Similarity	0.7375	NPC259644
Intermediate Similarity	0.7375	NPC469765
Intermediate Similarity	0.7375	NPC469786
Intermediate Similarity	0.7375	NPC25008
Intermediate Similarity	0.7375	NPC73952
Intermediate Similarity	0.7375	NPC469760
Intermediate Similarity	0.7375	NPC469763
Intermediate Similarity	0.7358	NPC40070
Intermediate Similarity	0.7346	NPC129721
Intermediate Similarity	0.7342	NPC470111
Intermediate Similarity	0.7338	NPC110126
Intermediate Similarity	0.7338	NPC73767
Intermediate Similarity	0.7329	NPC80597
Intermediate Similarity	0.7329	NPC75540
Intermediate Similarity	0.7329	NPC211572
Intermediate Similarity	0.7329	NPC212376
Intermediate Similarity	0.7329	NPC70922
Intermediate Similarity	0.7325	NPC159856
Intermediate Similarity	0.729	NPC469768
Intermediate Similarity	0.729	NPC469783
Intermediate Similarity	0.729	NPC469761
Intermediate Similarity	0.729	NPC469784
Intermediate Similarity	0.729	NPC469780
Intermediate Similarity	0.729	NPC469779
Intermediate Similarity	0.729	NPC469767
Intermediate Similarity	0.7284	NPC51054
Intermediate Similarity	0.7278	NPC469938
Intermediate Similarity	0.7273	NPC194640
Intermediate Similarity	0.725	NPC53947
Intermediate Similarity	0.7246	NPC63751
Intermediate Similarity	0.7244	NPC469766
Intermediate Similarity	0.7233	NPC471957
Intermediate Similarity	0.7226	NPC104483
Intermediate Similarity	0.7215	NPC285731
Intermediate Similarity	0.7208	NPC105127
Intermediate Similarity	0.7208	NPC84911
Intermediate Similarity	0.7205	NPC470233
Intermediate Similarity	0.7202	NPC194411
Intermediate Similarity	0.7186	NPC474561
Intermediate Similarity	0.7186	NPC49217
Intermediate Similarity	0.7186	NPC160105
Intermediate Similarity	0.7186	NPC49954
Intermediate Similarity	0.7178	NPC469785
Intermediate Similarity	0.717	NPC288838
Intermediate Similarity	0.7169	NPC478182
Intermediate Similarity	0.7168	NPC233936
Intermediate Similarity	0.7143	NPC261195
Intermediate Similarity	0.7143	NPC29886
Intermediate Similarity	0.7143	NPC96102
Intermediate Similarity	0.7134	NPC469762
Intermediate Similarity	0.7108	NPC282231
Intermediate Similarity	0.7107	NPC86288
Intermediate Similarity	0.7105	NPC256893
Intermediate Similarity	0.7102	NPC94752
Intermediate Similarity	0.7093	NPC59269
Intermediate Similarity	0.7093	NPC68354
Intermediate Similarity	0.7076	NPC37423
Intermediate Similarity	0.7076	NPC275305
Intermediate Similarity	0.7066	NPC311276
Intermediate Similarity	0.7055	NPC200214
Intermediate Similarity	0.7048	NPC279918
Intermediate Similarity	0.7045	NPC15102
Intermediate Similarity	0.7041	NPC201700
Intermediate Similarity	0.703	NPC316910
Intermediate Similarity	0.7027	NPC46358
Intermediate Similarity	0.7019	NPC201380
Intermediate Similarity	0.7019	NPC179787
Intermediate Similarity	0.7018	NPC314603
Intermediate Similarity	0.7007	NPC265605
Intermediate Similarity	0.7007	NPC48564
Intermediate Similarity	0.7007	NPC182570
Intermediate Similarity	0.7006	NPC474707
Remote Similarity	0.6994	NPC216713
Remote Similarity	0.6988	NPC56765
Remote Similarity	0.6988	NPC318065
Remote Similarity	0.6988	NPC206819
Remote Similarity	0.6988	NPC293487
Remote Similarity	0.6981	NPC20144
Remote Similarity	0.6975	NPC37548
Remote Similarity	0.6975	NPC187951
Remote Similarity	0.6975	NPC321911
Remote Similarity	0.6966	NPC204565
Remote Similarity	0.6964	NPC40779
Remote Similarity	0.6964	NPC317105
Remote Similarity	0.6964	NPC478184
Remote Similarity	0.6962	NPC279081
Remote Similarity	0.6962	NPC59084
Remote Similarity	0.6957	NPC143872
Remote Similarity	0.6957	NPC63545
Remote Similarity	0.6954	NPC176199
Remote Similarity	0.6954	NPC11126
Remote Similarity	0.6954	NPC215795
Remote Similarity	0.6951	NPC138842
Remote Similarity	0.6951	NPC325903
Remote Similarity	0.6943	NPC169433
Remote Similarity	0.6937	NPC242556
Remote Similarity	0.6928	NPC286427
Remote Similarity	0.6928	NPC216643
Remote Similarity	0.6927	NPC65215
Remote Similarity	0.6927	NPC173028
Remote Similarity	0.6918	NPC473868
Remote Similarity	0.6918	NPC91958
Remote Similarity	0.6918	NPC63157
Remote Similarity	0.6914	NPC469811
Remote Similarity	0.6899	NPC315348
Remote Similarity	0.6899	NPC32002
Remote Similarity	0.6899	NPC316811
Remote Similarity	0.6897	NPC248454
Remote Similarity	0.6897	NPC476566
Remote Similarity	0.6893	NPC228835
Remote Similarity	0.6887	NPC476950
Remote Similarity	0.6886	NPC41257
Remote Similarity	0.6885	NPC472193
Remote Similarity	0.6883	NPC475450
Remote Similarity	0.6883	NPC82295
Remote Similarity	0.6882	NPC54988
Remote Similarity	0.6882	NPC478183
Remote Similarity	0.6872	NPC317030
Remote Similarity	0.686	NPC470498
Remote Similarity	0.6859	NPC198988
Remote Similarity	0.6855	NPC230002
Remote Similarity	0.6855	NPC2949
Remote Similarity	0.6845	NPC44773
Remote Similarity	0.6845	NPC215584
Remote Similarity	0.6845	NPC131718
Remote Similarity	0.6842	NPC471313
Remote Similarity	0.6842	NPC471311
Remote Similarity	0.6826	NPC236711
Remote Similarity	0.6818	NPC22079
Remote Similarity	0.6807	NPC470507
Remote Similarity	0.6807	NPC38736
Remote Similarity	0.6807	NPC207726
Remote Similarity	0.6805	NPC478185
Remote Similarity	0.6805	NPC470203
Remote Similarity	0.6805	NPC225018
Remote Similarity	0.6802	NPC91895
Remote Similarity	0.68	NPC290094
Remote Similarity	0.68	NPC157583
Remote Similarity	0.68	NPC151939
Remote Similarity	0.6798	NPC165495
Remote Similarity	0.679	NPC470440
Remote Similarity	0.6786	NPC230869
Remote Similarity	0.6786	NPC477591
Remote Similarity	0.6784	NPC56233
Remote Similarity	0.6776	NPC474177
Remote Similarity	0.6776	NPC250361
Remote Similarity	0.6768	NPC124005
Remote Similarity	0.6766	NPC476464
Remote Similarity	0.6766	NPC285469
Remote Similarity	0.6765	NPC469813
Remote Similarity	0.6765	NPC476446
Remote Similarity	0.6765	NPC78375
Remote Similarity	0.6765	NPC90723
Remote Similarity	0.6761	NPC213468
Remote Similarity	0.6761	NPC12649
Remote Similarity	0.6761	NPC248462
Remote Similarity	0.676	NPC62510
Remote Similarity	0.6758	NPC473763
Remote Similarity	0.6758	NPC117244
Remote Similarity	0.6757	NPC229332
Remote Similarity	0.6753	NPC473587
Remote Similarity	0.6748	NPC129042
Remote Similarity	0.6746	NPC470204
Remote Similarity	0.6743	NPC280852
Remote Similarity	0.6743	NPC203754
Remote Similarity	0.6743	NPC150048
Remote Similarity	0.6742	NPC163055
Remote Similarity	0.674	NPC321708
Remote Similarity	0.674	NPC213629
Remote Similarity	0.6739	NPC133366
Remote Similarity	0.6735	NPC81561
Remote Similarity	0.6735	NPC240136
Remote Similarity	0.6735	NPC297486
Remote Similarity	0.6735	NPC471402
Remote Similarity	0.6733	NPC329825
Remote Similarity	0.6726	NPC477887
Remote Similarity	0.6724	NPC477611
Remote Similarity	0.6723	NPC300688
Remote Similarity	0.671	NPC282398
Remote Similarity	0.671	NPC475428
Remote Similarity	0.6709	NPC325252
Remote Similarity	0.6707	NPC34844
Remote Similarity	0.6707	NPC476297
Remote Similarity	0.6707	NPC21605
Remote Similarity	0.6707	NPC476219
Remote Similarity	0.6705	NPC64436
Remote Similarity	0.6705	NPC84827
Remote Similarity	0.6705	NPC14113
Remote Similarity	0.6705	NPC145885
Remote Similarity	0.6705	NPC32534

Drug Structure

NPD5995 OpenBabel08211708292D 30 32 0 0 0 0 0 0 0 0999 V2000 -2.2147 2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 3.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8025 2.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 3.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 3.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 3.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 0.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9836 0.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 1.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 -0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5768 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 2.1407 0.0000 N 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 -1.1756 -1.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.7226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 20 2 0 0 0 0 13 20 1 0 0 0 0 14 21 2 0 0 0 0 15 21 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 3 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015594
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.24
ALogP	-0.0406
MLogP	3.55
XLogP	6.845
HDA	5
HBD	1
Rotatable Bonds	13
TPSA	53.65
RO5 Violation	1