NPASS drugs

Drug Information

Drug ID:	NPD3100
Drug Name:	ALX-0646
Molecular Formula:	C18H25N3
Canonical SMILES:	CN(CCc1c[nH]c2c1cc(cc2)C1=CCN(CC1)C)C
Standard InCHI:	InChI=1S/C18H25N3/c1-20(2)9-6-16-13-19-18-5-4-15(12-17(16)18)14-7-10-21(3)11-8-14/h4-5,7,12-13,19H,6,8-11H2,1-3H3
Standard InCHIKey:	RQTZMTMTBWAQAI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3100

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	737
0.1-0.2	7871
0.2-0.3	14230
0.3-0.4	4225
0.4-0.5	1497
0.5-0.6	1085
0.6-0.7	763
0.7-0.8	333
0.8-0.85	66
0.85-0.9	63
0.9-0.95	20
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
High Similarity	0.9424	NPC73767
High Similarity	0.9357	NPC469783
High Similarity	0.9357	NPC469779
High Similarity	0.9357	NPC469761
High Similarity	0.9357	NPC469784
High Similarity	0.9357	NPC469780
High Similarity	0.9357	NPC469768
High Similarity	0.9357	NPC469767
High Similarity	0.9291	NPC469766
High Similarity	0.9286	NPC110126
High Similarity	0.9281	NPC84911
High Similarity	0.9257	NPC318065
High Similarity	0.9257	NPC206819
High Similarity	0.9209	NPC96102
High Similarity	0.9209	NPC29886
High Similarity	0.9209	NPC261195
High Similarity	0.9143	NPC105127
High Similarity	0.9073	NPC90723
High Similarity	0.9034	NPC143872
High Similarity	0.9	NPC56765
High Similarity	0.898	NPC53947
High Similarity	0.8966	NPC314372
High Similarity	0.8958	NPC190296
High Similarity	0.8951	NPC279081
High Similarity	0.8921	NPC82295
High Similarity	0.8904	NPC288838
High Similarity	0.8851	NPC24678
High Similarity	0.8851	NPC105818
High Similarity	0.8849	NPC22079
High Similarity	0.8839	NPC194411
High Similarity	0.8819	NPC230002
High Similarity	0.8816	NPC44773
High Similarity	0.8816	NPC215584
High Similarity	0.8808	NPC286427
High Similarity	0.8784	NPC321911
High Similarity	0.875	NPC41257
High Similarity	0.8733	NPC73952
High Similarity	0.8733	NPC469786
High Similarity	0.8733	NPC469765
High Similarity	0.8733	NPC259644
High Similarity	0.8733	NPC469760
High Similarity	0.8733	NPC200214
High Similarity	0.8733	NPC469763
High Similarity	0.8733	NPC25008
High Similarity	0.8716	NPC179787
High Similarity	0.8716	NPC469811
High Similarity	0.8716	NPC201380
High Similarity	0.8716	NPC471957
High Similarity	0.8707	NPC159856
High Similarity	0.8675	NPC70922
High Similarity	0.8675	NPC75540
High Similarity	0.8675	NPC212376
High Similarity	0.8675	NPC80597
High Similarity	0.8675	NPC211572
High Similarity	0.8671	NPC275305
High Similarity	0.8671	NPC37423
High Similarity	0.8667	NPC470233
High Similarity	0.8652	NPC475450
High Similarity	0.8652	NPC179365
High Similarity	0.8649	NPC63545
High Similarity	0.8611	NPC251722
High Similarity	0.8611	NPC314102
High Similarity	0.8611	NPC150259
High Similarity	0.8609	NPC325903
High Similarity	0.8601	NPC198988
High Similarity	0.859	NPC49954
High Similarity	0.859	NPC474561
High Similarity	0.8581	NPC194640
High Similarity	0.8562	NPC2949
High Similarity	0.8562	NPC68354
High Similarity	0.8562	NPC216643
High Similarity	0.8562	NPC59084
High Similarity	0.8553	NPC34844
High Similarity	0.8543	NPC470823
High Similarity	0.8542	NPC325252
High Similarity	0.8516	NPC282231
High Similarity	0.8511	NPC473587
High Similarity	0.8509	NPC215795
High Similarity	0.8509	NPC176199
High Similarity	0.8506	NPC92796
High Similarity	0.8506	NPC135141
High Similarity	0.8503	NPC473868
High Similarity	0.8503	NPC63157
Intermediate Similarity	0.8497	NPC469785
Intermediate Similarity	0.8487	NPC141926
Intermediate Similarity	0.8483	NPC125746
Intermediate Similarity	0.8467	NPC21605
Intermediate Similarity	0.8452	NPC122141
Intermediate Similarity	0.8452	NPC279918
Intermediate Similarity	0.8451	NPC475428
Intermediate Similarity	0.8442	NPC469762
Intermediate Similarity	0.844	NPC473762
Intermediate Similarity	0.8431	NPC38736
Intermediate Similarity	0.8421	NPC216713
Intermediate Similarity	0.8418	NPC63751
Intermediate Similarity	0.8414	NPC218268
Intermediate Similarity	0.8411	NPC124005
Intermediate Similarity	0.8397	NPC470203
Intermediate Similarity	0.8377	NPC51054
Intermediate Similarity	0.8367	NPC88097
Intermediate Similarity	0.8355	NPC33421
Intermediate Similarity	0.8344	NPC311276
Intermediate Similarity	0.8333	NPC473930
Intermediate Similarity	0.8333	NPC470204
Intermediate Similarity	0.8323	NPC236711
Intermediate Similarity	0.8302	NPC201700
Intermediate Similarity	0.8298	NPC250361
Intermediate Similarity	0.8291	NPC17751
Intermediate Similarity	0.8291	NPC280864
Intermediate Similarity	0.8273	NPC41174
Intermediate Similarity	0.8239	NPC54988
Intermediate Similarity	0.8239	NPC160105
Intermediate Similarity	0.8228	NPC40779
Intermediate Similarity	0.8228	NPC317105
Intermediate Similarity	0.8221	NPC248454
Intermediate Similarity	0.8199	NPC470498
Intermediate Similarity	0.8188	NPC115611
Intermediate Similarity	0.8176	NPC169433
Intermediate Similarity	0.8171	NPC11126
Intermediate Similarity	0.817	NPC187951
Intermediate Similarity	0.817	NPC37548
Intermediate Similarity	0.8165	NPC16667
Intermediate Similarity	0.8158	NPC316069
Intermediate Similarity	0.8158	NPC129042
Intermediate Similarity	0.8153	NPC475990
Intermediate Similarity	0.8146	NPC242556
Intermediate Similarity	0.8141	NPC184476
Intermediate Similarity	0.8125	NPC49217
Intermediate Similarity	0.8117	NPC40070
Intermediate Similarity	0.8113	NPC149265
Intermediate Similarity	0.811	NPC59269
Intermediate Similarity	0.8101	NPC131718
Intermediate Similarity	0.8092	NPC470440
Intermediate Similarity	0.8092	NPC204141
Intermediate Similarity	0.8086	NPC82331
Intermediate Similarity	0.8085	NPC46358
Intermediate Similarity	0.8084	NPC228835
Intermediate Similarity	0.8079	NPC20144
Intermediate Similarity	0.8069	NPC282398
Intermediate Similarity	0.8052	NPC2272
Intermediate Similarity	0.8049	NPC474958
Intermediate Similarity	0.8049	NPC280852
Intermediate Similarity	0.8038	NPC230869
Intermediate Similarity	0.8037	NPC314603
Intermediate Similarity	0.8037	NPC477611
Intermediate Similarity	0.8024	NPC163055
Intermediate Similarity	0.8012	NPC314919
Intermediate Similarity	0.8	NPC312092
Intermediate Similarity	0.8	NPC151939
Intermediate Similarity	0.7988	NPC474707
Intermediate Similarity	0.7987	NPC470111
Intermediate Similarity	0.7987	NPC473320
Intermediate Similarity	0.7962	NPC470507
Intermediate Similarity	0.7952	NPC213468
Intermediate Similarity	0.795	NPC274229
Intermediate Similarity	0.7941	NPC204565
Intermediate Similarity	0.7941	NPC317030
Intermediate Similarity	0.7937	NPC225018
Intermediate Similarity	0.7925	NPC221786
Intermediate Similarity	0.7925	NPC474880
Intermediate Similarity	0.7925	NPC67056
Intermediate Similarity	0.7914	NPC280548
Intermediate Similarity	0.7911	NPC285469
Intermediate Similarity	0.7911	NPC476464
Intermediate Similarity	0.7904	NPC16659
Intermediate Similarity	0.7904	NPC300688
Intermediate Similarity	0.7902	NPC27740
Intermediate Similarity	0.7895	NPC173028
Intermediate Similarity	0.7895	NPC65215
Intermediate Similarity	0.7892	NPC145885
Intermediate Similarity	0.7892	NPC84827
Intermediate Similarity	0.7892	NPC14113
Intermediate Similarity	0.7888	NPC472587
Intermediate Similarity	0.7888	NPC102423
Intermediate Similarity	0.7888	NPC271734
Intermediate Similarity	0.7888	NPC478182
Intermediate Similarity	0.7885	NPC148592
Intermediate Similarity	0.7881	NPC104483
Intermediate Similarity	0.7879	NPC280297
Intermediate Similarity	0.7872	NPC215519
Intermediate Similarity	0.7871	NPC477134
Intermediate Similarity	0.787	NPC165495
Intermediate Similarity	0.7866	NPC6982
Intermediate Similarity	0.7857	NPC285731
Intermediate Similarity	0.7857	NPC233936
Intermediate Similarity	0.7849	NPC95783
Intermediate Similarity	0.7848	NPC476297
Intermediate Similarity	0.7848	NPC207726
Intermediate Similarity	0.7848	NPC476219
Intermediate Similarity	0.7844	NPC265710
Intermediate Similarity	0.7836	NPC17059
Intermediate Similarity	0.7824	NPC15102
Intermediate Similarity	0.7824	NPC99939
Intermediate Similarity	0.7824	NPC308931
Intermediate Similarity	0.7818	NPC313791
Intermediate Similarity	0.7818	NPC34508
Intermediate Similarity	0.7805	NPC97343
Intermediate Similarity	0.7785	NPC232798
Intermediate Similarity	0.7784	NPC240088
Intermediate Similarity	0.7784	NPC284775

Drug Structure

NPD3100 OpenBabel08211702562D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7202 -5.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -4.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1472 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 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 -0.0511 -4.2633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2812 -2.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015418
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	283.20
ALogP	0.7311
MLogP	3.11
XLogP	2.129
HDA	3
HBD	1
Rotatable Bonds	7
TPSA	22.27
RO5 Violation	0