NPASS drugs

Drug Information

Drug ID:	NPD6217
Drug Name:	Lu-35138
Molecular Formula:	C25H26ClN3O
Canonical SMILES:	Clc1ccc2c(c1)[nH]cc2C1=CCNC(C1)CC[C@@H]1CN(c2c1cccc2)C(=O)C
Standard InCHI:	InChI=1S/C25H26ClN3O/c1-16(30)29-15-18(21-4-2-3-5-25(21)29)6-8-20-12-17(10-11-27-20)23-14-28-24-13-19(26)7-9-22(23)24/h2-5,7,9-10,13-14,18,20,27-28H,6,8,11-12,15H2,1H3/t18-,20?/m1/s1
Standard InCHIKey:	JNPHZWBYFXWQCA-QSVWIEALSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6217

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	510
0.1-0.2	5819
0.2-0.3	16676
0.3-0.4	4134
0.4-0.5	1516
0.5-0.6	1185
0.6-0.7	746
0.7-0.8	286
0.8-0.85	18
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	0.8278	NPC99939
Intermediate Similarity	0.8278	NPC308931
Intermediate Similarity	0.8263	NPC53947
Intermediate Similarity	0.8258	NPC314919
Intermediate Similarity	0.8176	NPC476464
Intermediate Similarity	0.8084	NPC288838
Intermediate Similarity	0.8081	NPC318065
Intermediate Similarity	0.8081	NPC206819
Intermediate Similarity	0.8081	NPC135141
Intermediate Similarity	0.8081	NPC92796
Intermediate Similarity	0.8068	NPC194411
Intermediate Similarity	0.8066	NPC83381
Intermediate Similarity	0.8059	NPC200214
Intermediate Similarity	0.8023	NPC216643
Intermediate Similarity	0.8022	NPC228835
Intermediate Similarity	0.8011	NPC315617
Intermediate Similarity	0.8011	NPC316359
Intermediate Similarity	0.8	NPC11126
Intermediate Similarity	0.7989	NPC17059
Intermediate Similarity	0.7944	NPC59269
Intermediate Similarity	0.7939	NPC73767
Intermediate Similarity	0.7935	NPC94752
Intermediate Similarity	0.7933	NPC37423
Intermediate Similarity	0.7933	NPC275305
Intermediate Similarity	0.7917	NPC314372
Intermediate Similarity	0.7914	NPC316018
Intermediate Similarity	0.7914	NPC314058
Intermediate Similarity	0.791	NPC63751
Intermediate Similarity	0.7904	NPC190296
Intermediate Similarity	0.7892	NPC469768
Intermediate Similarity	0.7892	NPC469779
Intermediate Similarity	0.7892	NPC469761
Intermediate Similarity	0.7892	NPC469783
Intermediate Similarity	0.7892	NPC469780
Intermediate Similarity	0.7892	NPC469784
Intermediate Similarity	0.7892	NPC469767
Intermediate Similarity	0.7874	NPC56765
Intermediate Similarity	0.7857	NPC16659
Intermediate Similarity	0.7853	NPC474561
Intermediate Similarity	0.7853	NPC49954
Intermediate Similarity	0.7849	NPC213629
Intermediate Similarity	0.7845	NPC68354
Intermediate Similarity	0.7844	NPC469766
Intermediate Similarity	0.7836	NPC105818
Intermediate Similarity	0.7836	NPC24678
Intermediate Similarity	0.7831	NPC110126
Intermediate Similarity	0.7818	NPC84911
Intermediate Similarity	0.7811	NPC470440
Intermediate Similarity	0.7802	NPC265710
Intermediate Similarity	0.7802	NPC215795
Intermediate Similarity	0.7802	NPC176199
Intermediate Similarity	0.7771	NPC41257
Intermediate Similarity	0.7771	NPC475990
Intermediate Similarity	0.7758	NPC96102
Intermediate Similarity	0.7758	NPC261195
Intermediate Similarity	0.7758	NPC29886
Intermediate Similarity	0.7747	NPC240088
Intermediate Similarity	0.7747	NPC473380
Intermediate Similarity	0.7746	NPC259644
Intermediate Similarity	0.7746	NPC25008
Intermediate Similarity	0.7746	NPC469786
Intermediate Similarity	0.7746	NPC469763
Intermediate Similarity	0.7746	NPC469760
Intermediate Similarity	0.7746	NPC469765
Intermediate Similarity	0.7746	NPC73952
Intermediate Similarity	0.774	NPC478182
Intermediate Similarity	0.7738	NPC476454
Intermediate Similarity	0.7725	NPC315348
Intermediate Similarity	0.7725	NPC32002
Intermediate Similarity	0.7714	NPC286427
Intermediate Similarity	0.7711	NPC105127
Intermediate Similarity	0.7706	NPC159856
Intermediate Similarity	0.7701	NPC212376
Intermediate Similarity	0.7701	NPC75540
Intermediate Similarity	0.7701	NPC80597
Intermediate Similarity	0.7701	NPC70922
Intermediate Similarity	0.7701	NPC211572
Intermediate Similarity	0.7692	NPC280852
Intermediate Similarity	0.7688	NPC15102
Intermediate Similarity	0.7688	NPC470233
Intermediate Similarity	0.7684	NPC282231
Intermediate Similarity	0.768	NPC161861
Intermediate Similarity	0.7672	NPC476460
Intermediate Similarity	0.7668	NPC475914
Intermediate Similarity	0.7668	NPC201266
Intermediate Similarity	0.7668	NPC220797
Intermediate Similarity	0.7668	NPC474318
Intermediate Similarity	0.7668	NPC268744
Intermediate Similarity	0.7668	NPC153123
Intermediate Similarity	0.7661	NPC143872
Intermediate Similarity	0.765	NPC284775
Intermediate Similarity	0.7644	NPC325903
Intermediate Similarity	0.764	NPC478184
Intermediate Similarity	0.764	NPC317105
Intermediate Similarity	0.7629	NPC166209
Intermediate Similarity	0.7629	NPC269203
Intermediate Similarity	0.7629	NPC77241
Intermediate Similarity	0.7629	NPC13456
Intermediate Similarity	0.7627	NPC279918
Intermediate Similarity	0.7616	NPC471957
Intermediate Similarity	0.7581	NPC470205
Intermediate Similarity	0.7574	NPC279081
Intermediate Similarity	0.7572	NPC321911
Intermediate Similarity	0.7571	NPC221786
Intermediate Similarity	0.7571	NPC293487
Intermediate Similarity	0.7571	NPC474880
Intermediate Similarity	0.7568	NPC91179
Intermediate Similarity	0.7557	NPC469785
Intermediate Similarity	0.7557	NPC51054
Intermediate Similarity	0.7556	NPC160105
Intermediate Similarity	0.7542	NPC194640
Intermediate Similarity	0.754	NPC165495
Intermediate Similarity	0.7526	NPC473640
Intermediate Similarity	0.7526	NPC171317
Intermediate Similarity	0.7515	NPC82295
Intermediate Similarity	0.7514	NPC469762
Intermediate Similarity	0.7514	NPC201380
Intermediate Similarity	0.7514	NPC201700
Intermediate Similarity	0.7514	NPC179787
Intermediate Similarity	0.7514	NPC469811
Intermediate Similarity	0.7487	NPC54420
Intermediate Similarity	0.7487	NPC293917
Intermediate Similarity	0.7487	NPC100321
Intermediate Similarity	0.7486	NPC477611
Intermediate Similarity	0.7474	NPC321708
Intermediate Similarity	0.7473	NPC116961
Intermediate Similarity	0.7472	NPC477591
Intermediate Similarity	0.7471	NPC230002
Intermediate Similarity	0.7461	NPC294693
Intermediate Similarity	0.7459	NPC478183
Intermediate Similarity	0.7459	NPC54988
Intermediate Similarity	0.7457	NPC63545
Intermediate Similarity	0.7455	NPC22079
Intermediate Similarity	0.7444	NPC90723
Intermediate Similarity	0.7444	NPC311276
Intermediate Similarity	0.743	NPC122141
Intermediate Similarity	0.743	NPC44773
Intermediate Similarity	0.743	NPC229173
Intermediate Similarity	0.743	NPC215584
Intermediate Similarity	0.7427	NPC473868
Intermediate Similarity	0.7427	NPC63157
Intermediate Similarity	0.7424	NPC317701
Intermediate Similarity	0.7419	NPC213468
Intermediate Similarity	0.7413	NPC162860
Intermediate Similarity	0.7411	NPC475506
Intermediate Similarity	0.7396	NPC251722
Intermediate Similarity	0.7396	NPC314102
Intermediate Similarity	0.7391	NPC314603
Intermediate Similarity	0.7389	NPC75634
Intermediate Similarity	0.7389	NPC31385
Intermediate Similarity	0.7389	NPC75726
Intermediate Similarity	0.7389	NPC110602
Intermediate Similarity	0.7389	NPC478185
Intermediate Similarity	0.7386	NPC216713
Intermediate Similarity	0.7379	NPC477714
Intermediate Similarity	0.7377	NPC91895
Intermediate Similarity	0.7374	NPC155143
Intermediate Similarity	0.7371	NPC37548
Intermediate Similarity	0.7368	NPC59084
Intermediate Similarity	0.7366	NPC14113
Intermediate Similarity	0.7366	NPC84827
Intermediate Similarity	0.7366	NPC145885
Intermediate Similarity	0.7366	NPC151939
Intermediate Similarity	0.7366	NPC248454
Intermediate Similarity	0.7363	NPC49217
Intermediate Similarity	0.7354	NPC477003
Intermediate Similarity	0.7348	NPC21174
Intermediate Similarity	0.7348	NPC271797
Intermediate Similarity	0.7348	NPC40779
Intermediate Similarity	0.7337	NPC470498
Intermediate Similarity	0.7337	NPC325252
Intermediate Similarity	0.733	NPC33421
Intermediate Similarity	0.7327	NPC478158
Intermediate Similarity	0.7323	NPC300183
Intermediate Similarity	0.732	NPC304203
Intermediate Similarity	0.7318	NPC236711
Intermediate Similarity	0.7318	NPC299594
Intermediate Similarity	0.7316	NPC280290
Intermediate Similarity	0.7314	NPC21605
Intermediate Similarity	0.731	NPC88097
Intermediate Similarity	0.7305	NPC475450
Intermediate Similarity	0.7303	NPC34844
Intermediate Similarity	0.73	NPC473376
Intermediate Similarity	0.7296	NPC227582
Intermediate Similarity	0.7294	NPC150259
Intermediate Similarity	0.7293	NPC470203
Intermediate Similarity	0.7288	NPC470823
Intermediate Similarity	0.7287	NPC300688
Intermediate Similarity	0.7283	NPC32534
Intermediate Similarity	0.7283	NPC471943
Intermediate Similarity	0.7278	NPC198988
Intermediate Similarity	0.7267	NPC238499
Intermediate Similarity	0.7267	NPC2949
Intermediate Similarity	0.7254	NPC95783
Intermediate Similarity	0.7249	NPC233936
Intermediate Similarity	0.7247	NPC141926
Intermediate Similarity	0.7246	NPC477715
Intermediate Similarity	0.7246	NPC475428
Intermediate Similarity	0.7241	NPC242556
Intermediate Similarity	0.7238	NPC470204

Drug Structure

NPD6217 OpenBabel08211709092D 32 36 0 0 1 0 0 0 0 0999 V2000 -1.2872 -1.1590 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 2.6831 0.3090 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 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 -5.4707 2.9258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6046 3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2142 5.6302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 5.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3367 4.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 6.0085 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 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 4.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3367 3.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 C 0 0 3 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 -4.6046 4.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 5.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 4.9258 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 -7.2027 2.9258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 4.4712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2628 5.9040 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 0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9319 6.6471 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 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 21 2 0 0 0 0 5 25 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 27 1 0 0 0 0 12 17 1 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 24 1 0 0 0 0 14 23 2 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 29 1 0 0 0 0 16 30 2 0 0 0 0 17 23 1 0 0 0 0 18 6 1 1 0 0 0 18 21 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 28 1 0 0 0 0 25 29 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015358
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	419.18
ALogP	-0.7525
MLogP	3.66
XLogP	4.524
HDA	4
HBD	2
Rotatable Bonds	7
TPSA	48.13
RO5 Violation	0